N-(2H-1,3-benzodioxol-5-ylmethyl)-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)piperidine-3-carboxamide

• ChemBase编号: 451342
• 分子式: C32H33N3O5
• 平均质量: 539.62152
• 单一同位素质量: 539.24202117
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)NCc2cc3c(OCO3)cc2)CCC1)CC1C2C3(CC3)C(C=C2)C1
• Canonical SMILES: O=C(C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)CC1CC2C3(C1C=C2)CC3)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C32H33N3O5/c36-29(33-15-19-6-9-26-27(13-19)40-18-39-26)20-3-2-12-34(16-20)25-5-1-4-23-28(25)31(38)35(30(23)37)17-21-14-22-7-8-24(21)32(22)10-11-32/h1,4-9,13,20-22,24H,2-3,10-12,14-18H2,(H,33,36)
• InChIKey: HUJZSJLOKMZIHS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.770921
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.5600076
• LogD (pH = 7.4): 3.5600462
• Log P: 3.5600467
• 摩尔折射率: 150.7435 cm^3
• 极化性: 56.704617 Å^3
• 极化表面积: 88.18 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: 5.38
• LOG S: -6.79
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 6