4-(4-{2-azabicyclo[2.2.1]heptane-2-carbonyl}piperidin-1-yl)-2-(2H-1,3-benzodioxol-5-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 657056
• 分子式: C28H29N3O5
• 平均质量: 487.54696
• 单一同位素质量: 487.21072104
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N2C3CC(C2)CC3)CC1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(N1CC2CC1CC2)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C28H29N3O5/c32-26(30-14-17-4-6-20(30)12-17)19-8-10-29(11-9-19)22-3-1-2-21-25(22)28(34)31(27(21)33)15-18-5-7-23-24(13-18)36-16-35-23/h1-3,5,7,13,17,19-20H,4,6,8-12,14-16H2
• InChIKey: HNBIUQYOBPNVNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{2-azabicyclo[2.2.1]heptane-2-carbonyl}piperidin-1-yl)-2-(2H-1,3-benzodioxol-5-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-(4-{2-azabicyclo[2.2.1]heptane-2-carbonyl}piperidin-1-yl)-2-(2H-1,3-benzodioxol-5-ylmethyl)isoindole-1,3-dione
• 别名: 4-[4-(2-azabicyclo[2.2.1]hept-2-ylcarbonyl)-1-piperidinyl]-2-(1,3-benzodioxol-5-ylmethyl)-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.887821
• LogD (pH = 7.4): 2.8879414
• Log P: 2.8879428
• 摩尔折射率: 133.5693 cm^3
• 极化性: 50.326015 Å^3
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.92
• LOG S: -4.42
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 4