(1R,5S,6R)-N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-3-(pyridin-2-ylmethyl)-3-azabicyclo[3.1.0]hexane-6-carboxamide

• ChemBase编号: 665164
• 分子式: C18H21N5OS
• 平均质量: 355.45724
• 单一同位素质量: 355.14668132
• SMILES: [C@@H]12[C@@H]([C@H]1C(=O)NCc1nc3n(c1)CCS3)CN(C2)Cc1ncccc1
• Canonical SMILES: O=C([C@@H]1[C@@H]2[C@H]1CN(C2)Cc1ccccn1)NCc1cn2c(n1)SCC2
• InChI: InChI=1S/C18H21N5OS/c24-17(20-7-13-9-23-5-6-25-18(23)21-13)16-14-10-22(11-15(14)16)8-12-3-1-2-4-19-12/h1-4,9,14-16H,5-8,10-11H2,(H,20,24)/t14-,15+,16+
• InChIKey: FGJZCAIOEHDWJL-ZSHCYNCHSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,6R)-N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-3-(pyridin-2-ylmethyl)-3-azabicyclo[3.1.0]hexane-6-carboxamide
• IUPAC传统名: (1R,5S,6R)-N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-3-(pyridin-2-ylmethyl)-3-azabicyclo[3.1.0]hexane-6-carboxamide
• 别名: (1R*,5S*,6r)-N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3-(pyridin-2-ylmethyl)-3-azabicyclo[3.1.0]hexane-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.768292
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7094773
• LogD (pH = 7.4): 0.012550289
• Log P: 0.4377764
• 摩尔折射率: 97.3697 cm^3
• 极化性: 37.78905 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.36
• LOG S: -0.64
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5