(4S,4aS,8aR)-1-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)-4-phenyl-decahydroquinolin-4-ol

• ChemBase编号: 863866
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: c1(C(=O)N2[C@H]3[C@@H]([C@@](CC2)(c2ccccc2)O)CCCC3)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)N1CC[C@@]([C@@H]2[C@H]1CCCC2)(O)c1ccccc1)C
• InChI: InChI=1S/C23H31N3O2/c1-3-14-25-16-19(17(2)24-25)22(27)26-15-13-23(28,18-9-5-4-6-10-18)20-11-7-8-12-21(20)26/h4-6,9-10,16,20-21,28H,3,7-8,11-15H2,1-2H3/t20-,21+,23+/m0/s1
• InChIKey: CTQUZIGFMYPIAD-QZNHQXDQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.789196
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0752301
• LogD (pH = 7.4): 3.0753622
• Log P: 3.0753639
• 摩尔折射率: 122.0818 cm^3
• 极化性: 42.504364 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: 3.21
• LOG S: -4.72
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4