(2R,3R,6R)-N-cyclopentyl-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxamide

• ChemBase编号: 463545
• 分子式: C21H27F2N3O
• 平均质量: 375.4553864
• 单一同位素质量: 375.21221894
• SMILES: N1(C(=O)NC2CCCC2)[C@H]2[C@@H]([C@@H](C1)c1c(c(F)ccc1)F)N1CCC2CC1
• Canonical SMILES: O=C(N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1F)F)NC1CCCC1
• InChI: InChI=1S/C21H27F2N3O/c22-17-7-3-6-15(18(17)23)16-12-26(21(27)24-14-4-1-2-5-14)19-13-8-10-25(11-9-13)20(16)19/h3,6-7,13-14,16,19-20H,1-2,4-5,8-12H2,(H,24,27)/t16-,19+,20+/m0/s1
• InChIKey: FFZRVMLFVKVCEW-PWIZWCRZSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-N-cyclopentyl-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carboxamide
• IUPAC传统名: (2R,3R,6R)-N-cyclopentyl-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carboxamide
• 别名: (3R*,3aR*,7aR*)-N-cyclopentyl-3-(2,3-difluorophenyl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridine-1(2H)-carboxamide

理论计算性质

JChem

• Acid pKa: 14.00683
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.2537923
• LogD (pH = 7.4): 2.6990337
• Log P: 2.8842785
• 摩尔折射率: 99.727 cm^3
• 极化性: 38.26013 Å^3
• 极化表面积: 35.58 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: 1
• Log P: 3.82
• LOG S: -5.2
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 2