(4S,4aS,8aS)-1-(1-ethyl-5-methyl-1H-pyrazole-3-carbonyl)-4-phenyl-decahydroquinolin-4-ol

• ChemBase编号: 684590
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: c1(nn(c(c1)C)CC)C(=O)N1[C@@H]2[C@@H]([C@@](CC1)(c1ccccc1)O)CCCC2
• Canonical SMILES: CCn1nc(cc1C)C(=O)N1CC[C@@]([C@@H]2[C@@H]1CCCC2)(O)c1ccccc1
• InChI: InChI=1S/C22H29N3O2/c1-3-25-16(2)15-19(23-25)21(26)24-14-13-22(27,17-9-5-4-6-10-17)18-11-7-8-12-20(18)24/h4-6,9-10,15,18,20,27H,3,7-8,11-14H2,1-2H3/t18-,20-,22+/m0/s1
• InChIKey: YQKCDUYWEYHTTC-RCZSKKKRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.789193
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0068793
• LogD (pH = 7.4): 3.006883
• Log P: 3.0068831
• 摩尔折射率: 117.744 cm^3
• 极化性: 40.668404 Å^3
• 极化表面积: 58.36 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: 2.06
• LOG S: -3.64
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 3