1-[(4S,4aS,8aS)-4-hydroxy-4-phenyl-decahydroquinolin-1-yl]-2-(1H-1,2,3,4-tetrazol-1-yl)ethan-1-one

• ChemBase编号: 558094
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: N1(C(=O)Cn2nnnc2)[C@@H]2[C@@H]([C@@](CC1)(c1ccccc1)O)CCCC2
• Canonical SMILES: O=C(N1CC[C@@]([C@@H]2[C@@H]1CCCC2)(O)c1ccccc1)Cn1cnnn1
• InChI: InChI=1S/C18H23N5O2/c24-17(12-22-13-19-20-21-22)23-11-10-18(25,14-6-2-1-3-7-14)15-8-4-5-9-16(15)23/h1-3,6-7,13,15-16,25H,4-5,8-12H2/t15-,16-,18+/m0/s1
• InChIKey: FUHRIKMEMSYBBM-XYJFISCASA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4S,4aS,8aS)-4-hydroxy-4-phenyl-decahydroquinolin-1-yl]-2-(1H-1,2,3,4-tetrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[(4S,4aS,8aS)-4-hydroxy-4-phenyl-octahydroquinolin-1-yl]-2-(1,2,3,4-tetrazol-1-yl)ethanone
• 别名: (4S*,4aS*,8aS*)-4-phenyl-1-(1H-tetrazol-1-ylacetyl)decahydro-4-quinolinol

理论计算性质

JChem

• Acid pKa: 13.789226
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.83666956
• LogD (pH = 7.4): 0.8366695
• Log P: 0.8366697
• 摩尔折射率: 105.6193 cm^3
• 极化性: 35.63419 Å^3
• 极化表面积: 84.14 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: 5
• 质子供体: 1
• Log P: 1.87
• LOG S: -3.29
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 3