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

• ChemBase编号: 376882
• 分子式: C19H27N3O2S
• 平均质量: 361.50158
• 单一同位素质量: 361.18239812
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)C3CCCCCC3)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1)C1CCCCCC1
• InChI: InChI=1S/C19H27N3O2S/c23-18(14-5-3-1-2-4-6-14)21-9-15-7-8-17(11-21)22(19(15)24)10-16-12-25-13-20-16/h12-15,17H,1-11H2/t15-,17+/m0/s1
• InChIKey: PGBYDWUZGGZJPM-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-cycloheptanecarbonyl-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-cycloheptanecarbonyl-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(cycloheptylcarbonyl)-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): 2.1973944
• LogD (pH = 7.4): 2.1975403
• Log P: 2.1975422
• 摩尔折射率: 96.906 cm^3
• 极化性: 37.82648 Å^3
• 极化表面积: 53.51 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: 1.99
• LOG S: -3.54
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3