1-[(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2,2-dimethylpropan-1-one

• ChemBase编号: 359891
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1)C(=O)C(C)(C)C
• Canonical SMILES: O=C(C(C)(C)C)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H28N2O3/c1-21(2,3)20(24)23-11-15(14-4-5-16-17(10-14)26-12-25-16)19-18(23)13-6-8-22(19)9-7-13/h4-5,10,13,15,18-19H,6-9,11-12H2,1-3H3/t15-,18+,19+/m0/s1
• InChIKey: RRQQMBBDTIHFRA-KFKAGJAMSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-2,2-dimethylpropan-1-one
• IUPAC传统名: 1-[(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-2,2-dimethylpropan-1-one
• 别名: (3R*,3aR*,7aR*)-3-(1,3-benzodioxol-5-yl)-1-(2,2-dimethylpropanoyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.50356555
• LogD (pH = 7.4): 2.233473
• Log P: 2.776812
• 摩尔折射率: 98.7769 cm^3
• 极化性: 39.12083 Å^3
• 极化表面积: 42.01 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: 0
• Log P: 3.34
• LOG S: -4.65
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 2