(4S,4aS,8aS)-1-[(3-methylpyrazin-2-yl)methyl]-4-phenyl-decahydroquinolin-4-ol

• ChemBase编号: 392860
• 分子式: C21H27N3O
• 平均质量: 337.45858
• 单一同位素质量: 337.2154125
• SMILES: N1([C@@H]2[C@@H]([C@@](CC1)(c1ccccc1)O)CCCC2)Cc1nccnc1C
• Canonical SMILES: Cc1nccnc1CN1CC[C@@]([C@@H]2[C@@H]1CCCC2)(O)c1ccccc1
• InChI: InChI=1S/C21H27N3O/c1-16-19(23-13-12-22-16)15-24-14-11-21(25,17-7-3-2-4-8-17)18-9-5-6-10-20(18)24/h2-4,7-8,12-13,18,20,25H,5-6,9-11,14-15H2,1H3/t18-,20-,21+/m0/s1
• InChIKey: HNIDBNJWGPFDRC-SESVDKBCSA-N

名称和登记号

名称

• IUPAC标准名: (4S,4aS,8aS)-1-[(3-methylpyrazin-2-yl)methyl]-4-phenyl-decahydroquinolin-4-ol
• IUPAC传统名: (4S,4aS,8aS)-1-[(3-methylpyrazin-2-yl)methyl]-4-phenyl-octahydroquinolin-4-ol
• 别名: (4S*,4aS*,8aS*)-1-[(3-methylpyrazin-2-yl)methyl]-4-phenyldecahydroquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 13.790862
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4783764
• LogD (pH = 7.4): 1.2921536
• Log P: 2.057705
• 摩尔折射率: 98.7407 cm^3
• 极化性: 39.0027 Å^3
• 极化表面积: 49.25 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: 4
• 质子供体: 1
• Log P: 1.74
• LOG S: -2.14
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 3