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-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]piperidine-3-carboxamide

• ChemBase编号: 783220
• 分子式: C29H33N5O4
• 平均质量: 515.60342
• 单一同位素质量: 515.25325456
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N(Cc2nnc(o2)C)C)CCC1)CC1C2C3(CC3)C(C=C2)C1
• Canonical SMILES: O=C(N(Cc1nnc(o1)C)C)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)CC1CC2C3(C1C=C2)CC3
• InChI: InChI=1S/C29H33N5O4/c1-17-30-31-24(38-17)16-32(2)26(35)18-5-4-12-33(14-18)23-7-3-6-21-25(23)28(37)34(27(21)36)15-19-13-20-8-9-22(19)29(20)10-11-29/h3,6-9,18-20,22H,4-5,10-16H2,1-2H3
• InChIKey: POYRSHIZBZELSU-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-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-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-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-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-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.338121
• LogD (pH = 7.4): 1.3381597
• Log P: 1.3381602
• 摩尔折射率: 144.5666 cm^3
• 极化性: 52.990616 Å^3
• 极化表面积: 99.85 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: 6
• 质子供体: 0
• Log P: 2.57
• LOG S: -5.49
• 极化表面积: 99.85 Å^2
• 可自由旋转的化学键: 6