(4S,4aS,8aS)-1-{[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}-4-phenyl-decahydroquinolin-4-ol

• ChemBase编号: 634157
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: N1([C@@H]2[C@@H]([C@@](CC1)(c1ccccc1)O)CCCC2)Cc1n(ccn1)CCOC
• Canonical SMILES: COCCn1ccnc1CN1CC[C@@]([C@@H]2[C@@H]1CCCC2)(O)c1ccccc1
• InChI: InChI=1S/C22H31N3O2/c1-27-16-15-24-14-12-23-21(24)17-25-13-11-22(26,18-7-3-2-4-8-18)19-9-5-6-10-20(19)25/h2-4,7-8,12,14,19-20,26H,5-6,9-11,13,15-17H2,1H3/t19-,20-,22+/m0/s1
• InChIKey: ZOMDNLWHDDPXKE-JAXLGGSGSA-N

名称和登记号

名称

• IUPAC标准名: (4S,4aS,8aS)-1-{[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}-4-phenyl-decahydroquinolin-4-ol
• IUPAC传统名: (4S,4aS,8aS)-1-{[1-(2-methoxyethyl)imidazol-2-yl]methyl}-4-phenyl-octahydroquinolin-4-ol
• 别名: (4S*,4aS*,8aS*)-1-{[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}-4-phenyldecahydroquinolin-4-ol

理论计算性质

JChem

• Log P: 2.4116046
• 摩尔折射率: 107.2072 cm^3
• 极化性: 41.971123 Å^3
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.790859
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.14906168
• LogD (pH = 7.4): 1.806241

Provided by Chembridge

• Log P: 2.16
• LOG S: -2.73
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1