(1R,5S,8S)-N-(2-chloro-4,6-dimethylphenyl)-8-methoxy-3-azabicyclo[3.2.1]octane-3-carboxamide

• ChemBase编号: 783030
• 分子式: C17H23ClN2O2
• 平均质量: 322.82972
• 单一同位素质量: 322.14480567
• SMILES: N1(C(=O)Nc2c(cc(cc2C)C)Cl)C[C@@H]2[C@@H]([C@H](C1)CC2)OC
• Canonical SMILES: CO[C@@H]1[C@H]2CC[C@@H]1CN(C2)C(=O)Nc1c(C)cc(cc1Cl)C
• InChI: InChI=1S/C17H23ClN2O2/c1-10-6-11(2)15(14(18)7-10)19-17(21)20-8-12-4-5-13(9-20)16(12)22-3/h6-7,12-13,16H,4-5,8-9H2,1-3H3,(H,19,21)/t12-,13+,16+
• InChIKey: NKGJTHWASQMBJZ-VIKVFOODSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,8S)-N-(2-chloro-4,6-dimethylphenyl)-8-methoxy-3-azabicyclo[3.2.1]octane-3-carboxamide
• IUPAC传统名: (1R,5S,8S)-N-(2-chloro-4,6-dimethylphenyl)-8-methoxy-3-azabicyclo[3.2.1]octane-3-carboxamide
• 别名: (8-syn)-N-(2-chloro-4,6-dimethylphenyl)-8-methoxy-3-azabicyclo[3.2.1]octane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.373437
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4117575
• LogD (pH = 7.4): 3.4117532
• Log P: 3.4117575
• 摩尔折射率: 89.7844 cm^3
• 极化性: 33.89207 Å^3
• 极化表面积: 41.57 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: 1
• Log P: 2.95
• LOG S: -4.07
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 2