4-[(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-N-methyl-4-oxobutanamide

• ChemBase编号: 847447
• 分子式: C21H27N3O4
• 平均质量: 385.45678
• 单一同位素质量: 385.20015636
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1)C(=O)CCC(=O)NC
• Canonical SMILES: CNC(=O)CCC(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H27N3O4/c1-22-18(25)4-5-19(26)24-11-15(14-2-3-16-17(10-14)28-12-27-16)21-20(24)13-6-8-23(21)9-7-13/h2-3,10,13,15,20-21H,4-9,11-12H2,1H3,(H,22,25)/t15-,20+,21+/m0/s1
• InChIKey: BMCFVECBHMTZOU-IWMITWMQSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-N-methyl-4-oxobutanamide
• IUPAC传统名: 4-[(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-N-methyl-4-oxobutanamide
• 别名: 4-[(3R*,3aR*,7aR*)-3-(1,3-benzodioxol-5-yl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]-N-methyl-4-oxobutanamide

理论计算性质

JChem

• Acid pKa: 15.732424
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1556392
• LogD (pH = 7.4): -0.40487176
• Log P: 0.21887188
• 摩尔折射率: 102.6867 cm^3
• 极化性: 40.357487 Å^3
• 极化表面积: 71.11 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: 1
• Log P: 1.15
• LOG S: -2.99
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4