(4aS,8aS)-4a-hydroxy-N-[2-(methylsulfanyl)phenyl]-decahydroisoquinoline-2-carboxamide

• ChemBase编号: 563008
• 分子式: C17H24N2O2S
• 平均质量: 320.44966
• 单一同位素质量: 320.15584902
• SMILES: C(=O)(N1C[C@H]2[C@](CC1)(O)CCCC2)Nc1c(SC)cccc1
• Canonical SMILES: CSc1ccccc1NC(=O)N1CC[C@@]2([C@H](C1)CCCC2)O
• InChI: InChI=1S/C17H24N2O2S/c1-22-15-8-3-2-7-14(15)18-16(20)19-11-10-17(21)9-5-4-6-13(17)12-19/h2-3,7-8,13,21H,4-6,9-12H2,1H3,(H,18,20)/t13-,17-/m0/s1
• InChIKey: WBHGKUVNHRRRGK-GUYCJALGSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aS)-4a-hydroxy-N-[2-(methylsulfanyl)phenyl]-decahydroisoquinoline-2-carboxamide
• IUPAC传统名: (4aS,8aS)-4a-hydroxy-N-[2-(methylsulfanyl)phenyl]-octahydroisoquinoline-2-carboxamide
• 别名: (4aS*,8aS*)-4a-hydroxy-N-[2-(methylthio)phenyl]octahydroisoquinoline-2(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 12.453806
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.5343049
• LogD (pH = 7.4): 2.5343013
• Log P: 2.5343049
• 摩尔折射率: 92.2517 cm^3
• 极化性: 35.12505 Å^3
• 极化表面积: 52.57 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: 2
• 质子供体: 2
• Log P: 2.26
• LOG S: -3.47
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 2