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

• ChemBase编号: 790546
• 分子式: C20H24F2N2O
• 平均质量: 346.4141664
• 单一同位素质量: 346.18566984
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1cc(cc(c1)F)F)N1CCC2CC1)C(=O)C1(CC1)C
• Canonical SMILES: Fc1cc(cc(c1)F)[C@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)C1(C)CC1
• InChI: InChI=1S/C20H24F2N2O/c1-20(4-5-20)19(25)24-11-16(13-8-14(21)10-15(22)9-13)18-17(24)12-2-6-23(18)7-3-12/h8-10,12,16-18H,2-7,11H2,1H3/t16-,17-,18-/m1/s1
• InChIKey: VBJIMYSDIGSJJW-KZNAEPCWSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3S,6R)-3-(3,5-difluorophenyl)-5-(1-methylcyclopropanecarbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3S,6R)-3-(3,5-difluorophenyl)-5-(1-methylcyclopropanecarbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (2R*,3S*,6R*)-3-(3,5-difluorophenyl)-5-[(1-methylcyclopropyl)carbonyl]-1,5-diazatricyclo[5.2.2.0~2,6~]undecane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.355159
• LogD (pH = 7.4): 2.7937245
• Log P: 2.9752567
• 摩尔折射率: 91.6406 cm^3
• 极化性: 35.276863 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: 3.29
• LOG S: -4.54
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 2