(4aS,8aS)-2-[3-(3-hydroxy-3-methylbutyl)benzoyl]-decahydroisoquinolin-4a-ol

• ChemBase编号: 676404
• 分子式: C21H31NO3
• 平均质量: 345.47574
• 单一同位素质量: 345.23039386
• SMILES: N1(C(=O)c2cc(CCC(O)(C)C)ccc2)C[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)N1CC[C@@]2([C@H](C1)CCCC2)O
• InChI: InChI=1S/C21H31NO3/c1-20(2,24)11-9-16-6-5-7-17(14-16)19(23)22-13-12-21(25)10-4-3-8-18(21)15-22/h5-7,14,18,24-25H,3-4,8-13,15H2,1-2H3/t18-,21-/m0/s1
• InChIKey: WXYSOPQCQLPDIP-RXVVDRJESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aS)-2-[3-(3-hydroxy-3-methylbutyl)benzoyl]-decahydroisoquinolin-4a-ol
• IUPAC传统名: (4aS,8aS)-2-[3-(3-hydroxy-3-methylbutyl)benzoyl]-octahydroisoquinolin-4a-ol
• 别名: (4aS*,8aS*)-2-[3-(3-hydroxy-3-methylbutyl)benzoyl]octahydro-4a(2H)-isoquinolinol

理论计算性质

JChem

• Acid pKa: 14.420341
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5155947
• LogD (pH = 7.4): 2.515595
• Log P: 2.515595
• 摩尔折射率: 100.2604 cm^3
• 极化性: 38.643562 Å^3
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.88
• LOG S: -3.33
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 4