(4S,4aS,8aS)-1-(4-methylpiperazine-1-carbonyl)-4-phenyl-decahydroquinolin-4-ol

• ChemBase编号: 324432
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: N1(C(=O)N2CCN(CC2)C)[C@@H]2[C@@H]([C@@](CC1)(c1ccccc1)O)CCCC2
• Canonical SMILES: CN1CCN(CC1)C(=O)N1CC[C@@]([C@@H]2[C@@H]1CCCC2)(O)c1ccccc1
• InChI: InChI=1S/C21H31N3O2/c1-22-13-15-23(16-14-22)20(25)24-12-11-21(26,17-7-3-2-4-8-17)18-9-5-6-10-19(18)24/h2-4,7-8,18-19,26H,5-6,9-16H2,1H3/t18-,19-,21+/m0/s1
• InChIKey: GOBNLSIGZWUFGV-IRFCIJBXSA-N

名称和登记号

名称

• IUPAC标准名: (4S,4aS,8aS)-1-(4-methylpiperazine-1-carbonyl)-4-phenyl-decahydroquinolin-4-ol
• IUPAC传统名: (4S,4aS,8aS)-1-(4-methylpiperazine-1-carbonyl)-4-phenyl-octahydroquinolin-4-ol
• 别名: (4S*,4aS*,8aS*)-1-[(4-methyl-1-piperazinyl)carbonyl]-4-phenyldecahydro-4-quinolinol

理论计算性质

JChem

• Acid pKa: 13.789093
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.3320485
• LogD (pH = 7.4): 1.6247755
• Log P: 1.7435552
• 摩尔折射率: 103.164 cm^3
• 极化性: 40.24987 Å^3
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.97
• LOG S: -4.34
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 1