(1S,5R)-N-methyl-7-oxo-N-phenyl-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 454251
• 分子式: C19H22N4O2S
• 平均质量: 370.46858
• 单一同位素质量: 370.14634696
• SMILES: N1(C(=O)N(c2ccccc2)C)C[C@H]2C(=O)N([C@@H](C1)CC2)Cc1ncsc1
• Canonical SMILES: CN(C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1)c1ccccc1
• InChI: InChI=1S/C19H22N4O2S/c1-21(16-5-3-2-4-6-16)19(25)22-9-14-7-8-17(11-22)23(18(14)24)10-15-12-26-13-20-15/h2-6,12-14,17H,7-11H2,1H3/t14-,17+/m0/s1
• InChIKey: ADEOKGPOABLDIU-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-N-methyl-7-oxo-N-phenyl-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1S,5R)-N-methyl-7-oxo-N-phenyl-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1S*,5R*)-N-methyl-7-oxo-N-phenyl-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4110928
• LogD (pH = 7.4): 1.4112346
• Log P: 1.4112364
• 摩尔折射率: 99.3505 cm^3
• 极化性: 38.223385 Å^3
• 极化表面积: 56.75 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: 1.39
• LOG S: -3.09
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 3