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

• ChemBase编号: 497489
• 分子式: C19H22N4O2S
• 平均质量: 370.46858
• 单一同位素质量: 370.14634696
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)NCc3ccccc3)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1)NCc1ccccc1
• InChI: InChI=1S/C19H22N4O2S/c24-18-15-6-7-17(23(18)10-16-12-26-13-21-16)11-22(9-15)19(25)20-8-14-4-2-1-3-5-14/h1-5,12-13,15,17H,6-11H2,(H,20,25)/t15-,17+/m0/s1
• InChIKey: DMNNMZMWUHJQGG-DOTOQJQBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.675905
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2539313
• LogD (pH = 7.4): 1.2540731
• Log P: 1.2540749
• 摩尔折射率: 99.2888 cm^3
• 极化性: 38.23358 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.89
• LOG S: -2.66
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 4