(2R,3S,6R)-5-cyclopentanecarbonyl-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 457783
• 分子式: C21H26F2N2O
• 平均质量: 360.4407464
• 单一同位素质量: 360.2013199
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1c(c(F)ccc1)F)N1CCC2CC1)C(=O)C1CCCC1
• Canonical SMILES: O=C(N1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1F)F)C1CCCC1
• InChI: InChI=1S/C21H26F2N2O/c22-17-7-3-6-15(18(17)23)16-12-25(21(26)14-4-1-2-5-14)19-13-8-10-24(11-9-13)20(16)19/h3,6-7,13-14,16,19-20H,1-2,4-5,8-12H2/t16-,19-,20-/m1/s1
• InChIKey: YRWFSAARPWLTIV-NSISKUIASA-N

名称和登记号

名称

• IUPAC标准名: (2R,3S,6R)-5-cyclopentanecarbonyl-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3S,6R)-5-cyclopentanecarbonyl-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3S*,3aR*,7aR*)-1-(cyclopentylcarbonyl)-3-(2,3-difluorophenyl)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): 1.685339
• LogD (pH = 7.4): 3.1258018
• Log P: 3.3083797
• 摩尔折射率: 96.3416 cm^3
• 极化性: 37.107746 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: 3.75
• LOG S: -5.03
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 2