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

• ChemBase编号: 620771
• 分子式: C19H19N5O2S
• 平均质量: 381.45146
• 单一同位素质量: 381.12594587
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)Nc3cc(C#N)ccc3)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: N#Cc1cccc(c1)NC(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1
• InChI: InChI=1S/C19H19N5O2S/c20-7-13-2-1-3-15(6-13)22-19(26)23-8-14-4-5-17(10-23)24(18(14)25)9-16-11-27-12-21-16/h1-3,6,11-12,14,17H,4-5,8-10H2,(H,22,26)/t14-,17+/m0/s1
• InChIKey: CXSNYFNSIQYHAS-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-N-(3-cyanophenyl)-7-oxo-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1S,5R)-N-(3-cyanophenyl)-7-oxo-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1S*,5R*)-N-(3-cyanophenyl)-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: 13.046874
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4031229
• LogD (pH = 7.4): 1.4032638
• Log P: 1.4032665
• 摩尔折射率: 101.9562 cm^3
• 极化性: 38.239494 Å^3
• 极化表面积: 89.33 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: 4
• 质子供体: 1
• Log P: 0.65
• LOG S: -2.8
• 极化表面积: 89.33 Å^2
• 可自由旋转的化学键: 3