3-(2-ethyl-5-oxopyrrolidin-2-yl)-N-[3-hydroxy-3-(prop-2-en-1-yl)hex-5-en-2-yl]propanamide

• ChemBase编号: 325576
• 分子式: C18H30N2O3
• 平均质量: 322.4424
• 单一同位素质量: 322.22564283
• SMILES: N1C(=O)CCC1(CCC(=O)NC(C(O)(CC=C)CC=C)C)CC
• Canonical SMILES: C=CCC(C(NC(=O)CCC1(CC)CCC(=O)N1)C)(CC=C)O
• InChI: InChI=1S/C18H30N2O3/c1-5-10-18(23,11-6-2)14(4)19-15(21)8-12-17(7-3)13-9-16(22)20-17/h5-6,14,23H,1-2,7-13H2,3-4H3,(H,19,21)(H,20,22)
• InChIKey: RQGCWYHFXFTLJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-ethyl-5-oxopyrrolidin-2-yl)-N-[3-hydroxy-3-(prop-2-en-1-yl)hex-5-en-2-yl]propanamide
• IUPAC传统名: 3-(2-ethyl-5-oxopyrrolidin-2-yl)-N-[3-hydroxy-3-(prop-2-en-1-yl)hex-5-en-2-yl]propanamide
• 别名: N-(2-allyl-2-hydroxy-1-methyl-4-penten-1-yl)-3-(2-ethyl-5-oxo-2-pyrrolidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.911447
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.453478
• LogD (pH = 7.4): 1.4534782
• Log P: 1.4534783
• 摩尔折射率: 91.4545 cm^3
• 极化性: 35.70843 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.45
• LOG S: -1.64
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 9