(1S,5R)-3-cycloheptyl-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 542996
• 分子式: C18H27N3OS
• 平均质量: 333.49148
• 单一同位素质量: 333.1874835
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)C1CCCCCC1)Cc1ncsc1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ncsc1)CN(C2)C1CCCCCC1
• InChI: InChI=1S/C18H27N3OS/c22-18-14-7-8-17(21(18)10-15-12-23-13-19-15)11-20(9-14)16-5-3-1-2-4-6-16/h12-14,16-17H,1-11H2/t14-,17+/m0/s1
• InChIKey: SOEYIGZMGKGGAB-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-cycloheptyl-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-cycloheptyl-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-cycloheptyl-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.7336161
• LogD (pH = 7.4): 0.53646326
• Log P: 2.6564162
• 摩尔折射率: 92.4468 cm^3
• 极化性: 36.275696 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.58
• LOG S: -3.83
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3