(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-N-cyclohexyl-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxamide

• ChemBase编号: 566972
• 分子式: C23H31N3O3
• 平均质量: 397.51054
• 单一同位素质量: 397.23654187
• SMILES: N1(C(=O)NC2CCCCC2)[C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1
• Canonical SMILES: O=C(N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2)NC1CCCCC1
• InChI: InChI=1S/C23H31N3O3/c27-23(24-17-4-2-1-3-5-17)26-13-18(16-6-7-19-20(12-16)29-14-28-19)22-21(26)15-8-10-25(22)11-9-15/h6-7,12,15,17-18,21-22H,1-5,8-11,13-14H2,(H,24,27)/t18-,21+,22+/m0/s1
• InChIKey: RDPQIFWRSVSQLR-VLCRHTCISA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-N-cyclohexyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carboxamide
• IUPAC传统名: (2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-N-cyclohexyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carboxamide
• 别名: (3R*,3aR*,7aR*)-3-(1,3-benzodioxol-5-yl)-N-cyclohexylhexahydro-4,7-ethanopyrrolo[3,2-b]pyridine-1(2H)-carboxamide

理论计算性质

JChem

• Acid pKa: 14.997736
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3194134
• LogD (pH = 7.4): 2.065207
• Log P: 2.6666768
• 摩尔折射率: 109.6621 cm^3
• 极化性: 43.21554 Å^3
• 极化表面积: 54.04 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: 4
• 质子供体: 1
• Log P: 4.24
• LOG S: -5.72
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 2