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

• ChemBase编号: 703348
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1)C(=O)C1(CC1)C
• Canonical SMILES: O=C(C1(C)CC1)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H26N2O3/c1-21(6-7-21)20(24)23-11-15(14-2-3-16-17(10-14)26-12-25-16)19-18(23)13-4-8-22(19)9-5-13/h2-3,10,13,15,18-19H,4-9,11-12H2,1H3/t15-,18+,19+/m0/s1
• InChIKey: PCHLSZLZYSDDAH-KFKAGJAMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.03983975
• LogD (pH = 7.4): 1.7697473
• Log P: 2.3130863
• 摩尔折射率: 96.9747 cm^3
• 极化性: 38.3951 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 2

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.02
• LOG S: -4.36
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 2