4-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-N-cyclooctyl-4-oxobutanamide

• ChemBase编号: 828488
• 分子式: C21H36N2O3
• 平均质量: 364.52214
• 单一同位素质量: 364.27259302
• SMILES: N1(C(=O)CCC(=O)NC2CCCCCCC2)C[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: O=C(NC1CCCCCCC1)CCC(=O)N1CC[C@@]2([C@H](C1)CCCC2)O
• InChI: InChI=1S/C21H36N2O3/c24-19(22-18-9-4-2-1-3-5-10-18)11-12-20(25)23-15-14-21(26)13-7-6-8-17(21)16-23/h17-18,26H,1-16H2,(H,22,24)/t17-,21-/m0/s1
• InChIKey: OAHJUSWGCHYOSO-UWJYYQICSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-N-cyclooctyl-4-oxobutanamide
• IUPAC传统名: 4-[(4aS,8aS)-4a-hydroxy-octahydroisoquinolin-2-yl]-N-cyclooctyl-4-oxobutanamide
• 别名: N-cyclooctyl-4-[(4aS*,8aS*)-4a-hydroxyoctahydroisoquinolin-2(1H)-yl]-4-oxobutanamide

理论计算性质

JChem

• Acid pKa: 14.452135
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9283926
• LogD (pH = 7.4): 1.9283928
• Log P: 1.9283929
• 摩尔折射率: 102.1894 cm^3
• 极化性: 40.26275 Å^3
• 极化表面积: 69.64 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: 3.13
• LOG S: -4.53
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 4