1-(1,3-dioxo-2-{spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-5-ylmethyl}-2,3-dihydro-1H-isoindol-4-yl)-N-({2-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)piperidine-3-carboxamide

• ChemBase编号: 706969
• 分子式: C31H33N5O3S
• 平均质量: 555.69042
• 单一同位素质量: 555.23041094
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)NCc2nc3n(c2)cc(s3)C)CCC1)CC1C2C3(CC3)C(C=C2)C1
• Canonical SMILES: O=C(C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)CC1CC2C3(C1C=C2)CC3)NCc1cn2c(n1)sc(c2)C
• InChI: InChI=1S/C31H33N5O3S/c1-18-14-35-17-22(33-30(35)40-18)13-32-27(37)19-4-3-11-34(15-19)25-6-2-5-23-26(25)29(39)36(28(23)38)16-20-12-21-7-8-24(20)31(21)9-10-31/h2,5-8,14,17,19-21,24H,3-4,9-13,15-16H2,1H3,(H,32,37)
• InChIKey: GUNTYLNWXUQOPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,3-dioxo-2-{spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-5-ylmethyl}-2,3-dihydro-1H-isoindol-4-yl)-N-({2-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)piperidine-3-carboxamide
• IUPAC传统名: 1-(1,3-dioxo-2-{spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropan]-2-en-5-ylmethyl}isoindol-4-yl)-N-({2-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)piperidine-3-carboxamide
• 别名: 1-[1,3-dioxo-2-(spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-5-en-2-ylmethyl)-2,3-dihydro-1H-isoindol-4-yl]-N-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.6495905
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4608183
• LogD (pH = 7.4): 3.4838488
• Log P: 3.484151
• 摩尔折射率: 166.9651 cm^3
• 极化性: 57.657215 Å^3
• 极化表面积: 87.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 5.13
• LOG S: -8.14
• 极化表面积: 87.02 Å^2
• 可自由旋转的化学键: 6