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

• ChemBase编号: 819374
• 分子式: C22H23F2N3O
• 平均质量: 383.4343264
• 单一同位素质量: 383.18091881
• SMILES: N1(C(=O)Nc2ccccc2)[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)Nc1ccccc1
• InChI: InChI=1S/C22H23F2N3O/c23-18-8-4-7-16(19(18)24)17-13-27(22(28)25-15-5-2-1-3-6-15)20-14-9-11-26(12-10-14)21(17)20/h1-8,14,17,20-21H,9-13H2,(H,25,28)/t17-,20+,21+/m0/s1
• InChIKey: BZWYNCHOEFKEHM-IOMROCGXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.385326
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.924465
• LogD (pH = 7.4): 3.3646948
• Log P: 3.5471451
• 摩尔折射率: 104.8722 cm^3
• 极化性: 39.339657 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: 3.44
• LOG S: -4.93
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 2