(1S,6R)-N-(4-methoxy-2-methylphenyl)-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide

• ChemBase编号: 373708
• 分子式: C16H23N3O2
• 平均质量: 289.37272
• 单一同位素质量: 289.17902699
• SMILES: C(=O)(N1[C@@H]2CC[C@H]1CNCC2)Nc1c(cc(cc1)OC)C
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)N1[C@H]2CCNC[C@@H]1CC2
• InChI: InChI=1S/C16H23N3O2/c1-11-9-14(21-2)5-6-15(11)18-16(20)19-12-3-4-13(19)10-17-8-7-12/h5-6,9,12-13,17H,3-4,7-8,10H2,1-2H3,(H,18,20)/t12-,13+/m1/s1
• InChIKey: SNBZVIBMOKFOAF-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-N-(4-methoxy-2-methylphenyl)-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide
• IUPAC传统名: (1S,6R)-N-(4-methoxy-2-methylphenyl)-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide
• 别名: (1S*,6R*)-N-(4-methoxy-2-methylphenyl)-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide

理论计算性质

JChem

• Acid pKa: 14.1900625
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.1963782
• LogD (pH = 7.4): 0.40178975
• Log P: 1.7298759
• 摩尔折射率: 83.3977 cm^3
• 极化性: 31.743664 Å^3
• 极化表面积: 53.6 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: 3
• 质子供体: 2
• Log P: 1.03
• LOG S: -2.19
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 2