(1R,5S,6R)-6-{[(2-methoxyethyl)(1,3-thiazol-2-ylmethyl)amino]methyl}-N,N-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxamide

• ChemBase编号: 792368
• 分子式: C16H26N4O2S
• 平均质量: 338.46824
• 单一同位素质量: 338.17764709
• SMILES: [C@@H]12[C@@H]([C@H]1CN(Cc1nccs1)CCOC)CN(C(=O)N(C)C)C2
• Canonical SMILES: COCCN(Cc1nccs1)C[C@@H]1[C@@H]2[C@H]1CN(C2)C(=O)N(C)C
• InChI: InChI=1S/C16H26N4O2S/c1-18(2)16(21)20-9-13-12(14(13)10-20)8-19(5-6-22-3)11-15-17-4-7-23-15/h4,7,12-14H,5-6,8-11H2,1-3H3/t12-,13-,14+
• InChIKey: KYZXWVXJAFDVIJ-ZSOGYDGISA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,6R)-6-{[(2-methoxyethyl)(1,3-thiazol-2-ylmethyl)amino]methyl}-N,N-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxamide
• IUPAC传统名: (1R,5S,6R)-6-{[(2-methoxyethyl)(1,3-thiazol-2-ylmethyl)amino]methyl}-N,N-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxamide
• 别名: (1R*,5S*,6r)-6-{[(2-methoxyethyl)(1,3-thiazol-2-ylmethyl)amino]methyl}-N,N-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.9793563
• LogD (pH = 7.4): -0.44257817
• Log P: -0.19518346
• 摩尔折射率: 91.129 cm^3
• 极化性: 35.18684 Å^3
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.59
• LOG S: -2.17
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 7