(4S,4aS,8aR)-1-(3-amino-1H-1,2,4-triazole-5-carbonyl)-4-phenyl-decahydroquinolin-4-ol

• ChemBase编号: 579200
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: c1(nc(n[nH]1)N)C(=O)N1[C@H]2[C@@H]([C@@](CC1)(c1ccccc1)O)CCCC2
• Canonical SMILES: Nc1n[nH]c(n1)C(=O)N1CC[C@@]([C@@H]2[C@H]1CCCC2)(O)c1ccccc1
• InChI: InChI=1S/C18H23N5O2/c19-17-20-15(21-22-17)16(24)23-11-10-18(25,12-6-2-1-3-7-12)13-8-4-5-9-14(13)23/h1-3,6-7,13-14,25H,4-5,8-11H2,(H3,19,20,21,22)/t13-,14+,18+/m0/s1
• InChIKey: JSTYTMFVJCIWFV-PMUMKWKESA-N

名称和登记号

名称

• IUPAC标准名: (4S,4aS,8aR)-1-(3-amino-1H-1,2,4-triazole-5-carbonyl)-4-phenyl-decahydroquinolin-4-ol
• IUPAC传统名: (4S,4aS,8aR)-1-(5-amino-2H-1,2,4-triazole-3-carbonyl)-4-phenyl-octahydroquinolin-4-ol
• 别名: (4S*,4aS*,8aR*)-1-[(3-amino-1H-1,2,4-triazol-5-yl)carbonyl]-4-phenyldecahydroquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 7.8342752
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.4799112
• LogD (pH = 7.4): 1.3497084
• Log P: 1.4818727
• 摩尔折射率: 96.2994 cm^3
• 极化性: 35.585026 Å^3
• 极化表面积: 108.13 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.06
• LOG S: -2.6
• 极化表面积: 108.13 Å^2
• 可自由旋转的化学键: 2