(2R,3R,6R)-5-cyclopropanecarbonyl-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 666501
• 分子式: C19H24N2O
• 平均质量: 296.40666
• 单一同位素质量: 296.1888634
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccccc1)N1CCC2CC1)C(=O)C1CC1
• Canonical SMILES: O=C(N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1)C1CC1
• InChI: InChI=1S/C19H24N2O/c22-19(15-6-7-15)21-12-16(13-4-2-1-3-5-13)18-17(21)14-8-10-20(18)11-9-14/h1-5,14-18H,6-12H2/t16-,17+,18+/m0/s1
• InChIKey: ZMWQLBUZHLWZEQ-RCCFBDPRSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-5-cyclopropanecarbonyl-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-5-cyclopropanecarbonyl-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-1-(cyclopropylcarbonyl)-3-phenyloctahydro-4,7-ethanopyrrolo[3,2-b]pyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.633369
• LogD (pH = 7.4): 1.13439
• Log P: 2.1338384
• 摩尔折射率: 86.7068 cm^3
• 极化性: 34.093777 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 2.61
• LOG S: -3.59
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 2