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

• ChemBase编号: 450538
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: N1(C(=O)Cn2c(ncc2)CC)[C@@H]2[C@@H]([C@@](CC1)(c1ccccc1)O)CCCC2
• Canonical SMILES: CCc1nccn1CC(=O)N1CC[C@@]([C@@H]2[C@@H]1CCCC2)(O)c1ccccc1
• InChI: InChI=1S/C22H29N3O2/c1-2-20-23-13-15-24(20)16-21(26)25-14-12-22(27,17-8-4-3-5-9-17)18-10-6-7-11-19(18)25/h3-5,8-9,13,15,18-19,27H,2,6-7,10-12,14,16H2,1H3/t18-,19-,22+/m0/s1
• InChIKey: BZTNJTNJHYRMKD-CNNODRBYSA-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-(2-ethyl-1H-imidazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[(4S,4aS,8aS)-4-hydroxy-4-phenyl-octahydroquinolin-1-yl]-2-(2-ethylimidazol-1-yl)ethanone
• 别名: (4S*,4aS*,8aS*)-1-[(2-ethyl-1H-imidazol-1-yl)acetyl]-4-phenyldecahydro-4-quinolinol

理论计算性质

JChem

• Acid pKa: 13.789227
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4035643
• LogD (pH = 7.4): 2.2107518
• Log P: 2.3860104
• 摩尔折射率: 105.0618 cm^3
• 极化性: 40.962307 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: 2.87
• LOG S: -4.33
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4