(1S,6R)-N-[4-chloro-3-(trifluoromethyl)phenyl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide

• ChemBase编号: 401295
• 分子式: C15H17ClF3N3O
• 平均质量: 347.7631896
• 单一同位素质量: 347.10122452
• SMILES: C(=O)(N1[C@@H]2CC[C@H]1CNCC2)Nc1cc(C(F)(F)F)c(cc1)Cl
• Canonical SMILES: O=C(N1[C@H]2CCNC[C@@H]1CC2)Nc1ccc(c(c1)C(F)(F)F)Cl
• InChI: InChI=1S/C15H17ClF3N3O/c16-13-4-1-9(7-12(13)15(17,18)19)21-14(23)22-10-2-3-11(22)8-20-6-5-10/h1,4,7,10-11,20H,2-3,5-6,8H2,(H,21,23)/t10-,11+/m1/s1
• InChIKey: AKSGURSHSFNICR-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-N-[4-chloro-3-(trifluoromethyl)phenyl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide
• IUPAC传统名: (1S,6R)-N-[4-chloro-3-(trifluoromethyl)phenyl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide
• 别名: (1S*,6R*)-N-[4-chloro-3-(trifluoromethyl)phenyl]-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide

理论计算性质

JChem

• Acid pKa: 13.139993
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.070234865
• LogD (pH = 7.4): 1.5279326
• Log P: 2.856019
• 摩尔折射率: 82.6718 cm^3
• 极化性: 30.544939 Å^3
• 极化表面积: 44.37 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: 2
• Log P: 3.02
• LOG S: -4.31
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 1