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

• ChemBase编号: 826470
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: N1([C@@H]2[C@@H]([C@@](CC1)(c1ccccc1)O)CCCC2)C(=O)CCCn1cncc1
• Canonical SMILES: O=C(N1CC[C@@]([C@@H]2[C@@H]1CCCC2)(O)c1ccccc1)CCCn1cncc1
• InChI: InChI=1S/C22H29N3O2/c26-21(11-6-14-24-16-13-23-17-24)25-15-12-22(27,18-7-2-1-3-8-18)19-9-4-5-10-20(19)25/h1-3,7-8,13,16-17,19-20,27H,4-6,9-12,14-15H2/t19-,20-,22+/m0/s1
• InChIKey: CFTXQZYBYXNTRK-JAXLGGSGSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4S,4aS,8aS)-4-hydroxy-4-phenyl-decahydroquinolin-1-yl]-4-(1H-imidazol-1-yl)butan-1-one
• IUPAC传统名: 1-[(4S,4aS,8aS)-4-hydroxy-4-phenyl-octahydroquinolin-1-yl]-4-(imidazol-1-yl)butan-1-one
• 别名: (4S*,4aS*,8aS*)-1-[4-(1H-imidazol-1-yl)butanoyl]-4-phenyldecahydro-4-quinolinol

理论计算性质

JChem

• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.789228
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5552187
• LogD (pH = 7.4): 2.0193853
• Log P: 2.0880837
• 摩尔折射率: 105.4486 cm^3
• 极化性: 41.041035 Å^3

Provided by Chembridge

• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 2.64
• LOG S: -4.13