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

• ChemBase编号: 396814
• 分子式: C14H22N4OS
• 平均质量: 294.41568
• 单一同位素质量: 294.15143234
• SMILES: N1(C(=O)NCC)[C@H]2CN(Cc3ncsc3)C[C@@H](C1)CC2
• Canonical SMILES: CCNC(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ncsc1
• InChI: InChI=1S/C14H22N4OS/c1-2-15-14(19)18-6-11-3-4-13(18)8-17(5-11)7-12-9-20-10-16-12/h9-11,13H,2-8H2,1H3,(H,15,19)/t11-,13+/m0/s1
• InChIKey: HDMOZXZKBXCCLZ-WCQYABFASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.949625
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8056999
• LogD (pH = 7.4): 0.44139898
• Log P: 0.5459458
• 摩尔折射率: 79.7516 cm^3
• 极化性: 30.795187 Å^3
• 极化表面积: 48.47 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: 1
• Log P: 0.73
• LOG S: -1.97
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 3