1-{2-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-2-oxoethyl}-4,4-dimethylpyrrolidin-2-one

• ChemBase编号: 792496
• 分子式: C17H28N2O3
• 平均质量: 308.41582
• 单一同位素质量: 308.20999277
• SMILES: N1(C(=O)CC(C1)(C)C)CC(=O)N1C[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: O=C(N1CC[C@@]2([C@H](C1)CCCC2)O)CN1CC(CC1=O)(C)C
• InChI: InChI=1S/C17H28N2O3/c1-16(2)9-14(20)19(12-16)11-15(21)18-8-7-17(22)6-4-3-5-13(17)10-18/h13,22H,3-12H2,1-2H3/t13-,17-/m0/s1
• InChIKey: DHRXKJPNORDISO-GUYCJALGSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-2-oxoethyl}-4,4-dimethylpyrrolidin-2-one
• IUPAC传统名: 1-{2-[(4aS,8aS)-4a-hydroxy-octahydroisoquinolin-2-yl]-2-oxoethyl}-4,4-dimethylpyrrolidin-2-one
• 别名: 1-{2-[(4aS*,8aS*)-4a-hydroxyoctahydro-2(1H)-isoquinolinyl]-2-oxoethyl}-4,4-dimethyl-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 14.47022
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.08675821
• LogD (pH = 7.4): 0.08675821
• Log P: 0.08675825
• 摩尔折射率: 83.8262 cm^3
• 极化性: 32.91315 Å^3
• 极化表面积: 60.85 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: 3
• 质子供体: 1
• Log P: 1.37
• LOG S: -2.62
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 2