(1s,4s)-4-[(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]cyclohexan-1-ol

• ChemBase编号: 776046
• 分子式: C23H30N2O4
• 平均质量: 398.4953
• 单一同位素质量: 398.22055745
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1)C(=O)[C@@H]1CC[C@@H](CC1)O
• Canonical SMILES: O[C@@H]1CC[C@@H](CC1)C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H30N2O4/c26-17-4-1-15(2-5-17)23(27)25-12-18(16-3-6-19-20(11-16)29-13-28-19)22-21(25)14-7-9-24(22)10-8-14/h3,6,11,14-15,17-18,21-22,26H,1-2,4-5,7-10,12-13H2/t15-,17+,18-,21+,22+/m0/s1
• InChIKey: GRMDTMJEBSDKDF-QSGZGMDISA-N

名称和登记号

名称

• IUPAC标准名: (1s,4s)-4-[(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]cyclohexan-1-ol
• IUPAC传统名: (1s,4s)-4-[(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]cyclohexan-1-ol
• 别名: cis-4-{[(3R*,3aR*,7aR*)-3-(1,3-benzodioxol-5-yl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]carbonyl}cyclohexanol

理论计算性质

JChem

• Acid pKa: 18.15645
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6171375
• LogD (pH = 7.4): 1.1234581
• Log P: 1.7040594
• 摩尔折射率: 107.9462 cm^3
• 极化性: 42.706554 Å^3
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.46
• LOG S: -4.21
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 2