(2R,3R,6R)-3-(4-methoxyphenyl)-5-(1-methylcyclopropanecarbonyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 374088
• 分子式: C21H28N2O2
• 平均质量: 340.45922
• 单一同位素质量: 340.21507815
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1)C(=O)C1(CC1)C
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)C1(C)CC1
• InChI: InChI=1S/C21H28N2O2/c1-21(9-10-21)20(24)23-13-17(14-3-5-16(25-2)6-4-14)19-18(23)15-7-11-22(19)12-8-15/h3-6,15,17-19H,7-13H2,1-2H3/t17-,18+,19+/m0/s1
• InChIKey: JJVGEAGCNGXBGQ-IPMKNSEASA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.055923976
• LogD (pH = 7.4): 1.7173392
• Log P: 2.5321815
• 摩尔折射率: 97.671 cm^3
• 极化性: 38.44582 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.07
• LOG S: -4.3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3