N-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-1-[2-(2-methyl-1,3-benzothiazol-5-yl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]piperidine-3-carboxamide

• ChemBase编号: 526738
• 分子式: C30H30N4O3S
• 平均质量: 526.6492
• 单一同位素质量: 526.20386184
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)NC[C@@H]2[C@H]3C=C[C@H](C3)C2)CCC1)c1cc2nc(sc2cc1)C
• Canonical SMILES: O=C(C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)c1ccc2c(c1)nc(s2)C)NC[C@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C30H30N4O3S/c1-17-32-24-14-22(9-10-26(24)38-17)34-29(36)23-5-2-6-25(27(23)30(34)37)33-11-3-4-20(16-33)28(35)31-15-21-13-18-7-8-19(21)12-18/h2,5-10,14,18-21H,3-4,11-13,15-16H2,1H3,(H,31,35)/t18-,19+,20?,21-/m1/s1
• InChIKey: AJOPWRLUWFCRSN-JGUMPVPUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-1-[2-(2-methyl-1,3-benzothiazol-5-yl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-1-[2-(2-methyl-1,3-benzothiazol-5-yl)-1,3-dioxoisoindol-4-yl]piperidine-3-carboxamide
• 别名: N-[(1R*,2S*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-1-[2-(2-methyl-1,3-benzothiazol-5-yl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.121207
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.0098076
• LogD (pH = 7.4): 4.0102434
• Log P: 4.0102487
• 摩尔折射率: 148.4315 cm^3
• 极化性: 56.846275 Å^3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 5.62
• LOG S: -7.89
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 5