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

• ChemBase编号: 680888
• 分子式: C20H26N4OS
• 平均质量: 370.51164
• 单一同位素质量: 370.18273247
• SMILES: N1(C(=O)Nc2cc(ccc2)CC)[C@H]2CN(Cc3ncsc3)C[C@@H](C1)CC2
• Canonical SMILES: CCc1cccc(c1)NC(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1cscn1
• InChI: InChI=1S/C20H26N4OS/c1-2-15-4-3-5-17(8-15)22-20(25)24-10-16-6-7-19(24)12-23(9-16)11-18-13-26-14-21-18/h3-5,8,13-14,16,19H,2,6-7,9-12H2,1H3,(H,22,25)/t16-,19+/m0/s1
• InChIKey: SJHNBLSWBNLRBK-QFBILLFUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.386676
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0075886
• LogD (pH = 7.4): 3.0969193
• Log P: 3.1646965
• 摩尔折射率: 106.2036 cm^3
• 极化性: 40.275314 Å^3
• 极化表面积: 48.47 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: 2.3
• LOG S: -3.87
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 4