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

• ChemBase编号: 621697
• 分子式: C22H21F3N2O
• 平均质量: 386.4101496
• 单一同位素质量: 386.16059796
• SMILES: N1(C(=O)c2c(c(F)ccc2)F)[C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)F)N1CCC2CC1
• Canonical SMILES: Fc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1cccc(c1F)F
• InChI: InChI=1S/C22H21F3N2O/c23-15-6-4-13(5-7-15)17-12-27(20-14-8-10-26(11-9-14)21(17)20)22(28)16-2-1-3-18(24)19(16)25/h1-7,14,17,20-21H,8-12H2/t17-,20+,21+/m0/s1
• InChIKey: KRMDFUKMVFWXKF-IOMROCGXSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-5-(2,3-difluorobenzoyl)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-5-(2,3-difluorobenzoyl)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-1-(2,3-difluorobenzoyl)-3-(4-fluorophenyl)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): 1.3365031
• LogD (pH = 7.4): 3.0725129
• Log P: 3.6363225
• 摩尔折射率: 100.6273 cm^3
• 极化性: 37.71529 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: 2.81
• LOG S: -4.42
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 2