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

• ChemBase编号: 387198
• 分子式: C20H24FN3O2
• 平均质量: 357.4218632
• 单一同位素质量: 357.18525524
• SMILES: C1(C(=O)N2[C@H]3[C@@H]([C@@H](C2)c2ccc(cc2)F)N2CCC3CC2)(CC1)C(=O)N
• Canonical SMILES: Fc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)C1(CC1)C(=O)N
• InChI: InChI=1S/C20H24FN3O2/c21-14-3-1-12(2-4-14)15-11-24(19(26)20(7-8-20)18(22)25)16-13-5-9-23(10-6-13)17(15)16/h1-4,13,15-17H,5-11H2,(H2,22,25)/t15-,16+,17+/m0/s1
• InChIKey: LSEKDUMTSQTJTE-GVDBMIGSSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]cyclopropane-1-carboxamide
• IUPAC传统名: 1-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]cyclopropane-1-carboxamide
• 别名: 1-{[(3R*,3aR*,7aR*)-3-(4-fluorophenyl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]carbonyl}cyclopropanecarboxamide

理论计算性质

JChem

• LogD (pH = 7.4): 0.47736356
• Log P: 1.2173047
• 摩尔折射率: 94.9636 cm^3
• 极化性: 36.824814 Å^3
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 15.623939
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2909665

Provided by Chembridge

• Log P: 0.83
• LOG S: -2.52
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1