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

• ChemBase编号: 764347
• 分子式: C20H25FN2O
• 平均质量: 328.4237032
• 单一同位素质量: 328.19509165
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)F)N1CCC2CC1)C(=O)C1(CC1)C
• Canonical SMILES: Fc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)C1(C)CC1
• InChI: InChI=1S/C20H25FN2O/c1-20(8-9-20)19(24)23-12-16(13-2-4-15(21)5-3-13)18-17(23)14-6-10-22(18)11-7-14/h2-5,14,16-18H,6-12H2,1H3/t16-,17+,18+/m0/s1
• InChIKey: BLDQHVPBBUFYNJ-RCCFBDPRSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-3-(4-fluorophenyl)-5-(1-methylcyclopropanecarbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-3-(4-fluorophenyl)-5-(1-methylcyclopropanecarbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-3-(4-fluorophenyl)-1-[(1-methylcyclopropyl)carbonyl]octahydro-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): 0.35046512
• LogD (pH = 7.4): 2.1162627
• Log P: 2.8325546
• 摩尔折射率: 91.4242 cm^3
• 极化性: 35.580956 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: 3.21
• LOG S: -4.34
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 2