(4S,4aS,8aS)-4-phenyl-1-(1-propyl-1H-pyrazole-5-carbonyl)-decahydroquinolin-4-ol

• ChemBase编号: 783670
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: c1(C(=O)N2[C@@H]3[C@@H]([C@@](CC2)(c2ccccc2)O)CCCC3)n(ncc1)CCC
• Canonical SMILES: CCCn1nccc1C(=O)N1CC[C@@]([C@@H]2[C@@H]1CCCC2)(O)c1ccccc1
• InChI: InChI=1S/C22H29N3O2/c1-2-15-25-20(12-14-23-25)21(26)24-16-13-22(27,17-8-4-3-5-9-17)18-10-6-7-11-19(18)24/h3-5,8-9,12,14,18-19,27H,2,6-7,10-11,13,15-16H2,1H3/t18-,19-,22+/m0/s1
• InChIKey: HNQHBGSMEYLKKC-CNNODRBYSA-N

名称和登记号

名称

• IUPAC标准名: (4S,4aS,8aS)-4-phenyl-1-(1-propyl-1H-pyrazole-5-carbonyl)-decahydroquinolin-4-ol
• IUPAC传统名: (4S,4aS,8aS)-4-phenyl-1-(2-propylpyrazole-3-carbonyl)-octahydroquinolin-4-ol
• 别名: (4S*,4aS*,8aS*)-4-phenyl-1-[(1-propyl-1H-pyrazol-5-yl)carbonyl]decahydro-4-quinolinol

理论计算性质

JChem

• Acid pKa: 13.789194
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.863981
• LogD (pH = 7.4): 2.8639946
• Log P: 2.8639948
• 摩尔折射率: 117.3678 cm^3
• 极化性: 40.74462 Å^3
• 极化表面积: 58.36 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: 2.13
• LOG S: -3.7
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4