3-(2-benzyl-5-oxopyrrolidin-2-yl)-N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]propanamide

• ChemBase编号: 774559
• 分子式: C29H38N2O3
• 平均质量: 462.62362
• 单一同位素质量: 462.28824309
• SMILES: N1C(Cc2ccccc2)(CCC(=O)NCCC2(CC(OCC2)(C)C)c2ccccc2)CCC1=O
• Canonical SMILES: O=C(CCC1(CCC(=O)N1)Cc1ccccc1)NCCC1(CCOC(C1)(C)C)c1ccccc1
• InChI: InChI=1S/C29H38N2O3/c1-27(2)22-28(18-20-34-27,24-11-7-4-8-12-24)17-19-30-25(32)13-15-29(16-14-26(33)31-29)21-23-9-5-3-6-10-23/h3-12H,13-22H2,1-2H3,(H,30,32)(H,31,33)
• InChIKey: IQHHHRYZQHPIAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-benzyl-5-oxopyrrolidin-2-yl)-N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]propanamide
• IUPAC传统名: 3-(2-benzyl-5-oxopyrrolidin-2-yl)-N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]propanamide
• 别名: 3-(2-benzyl-5-oxo-2-pyrrolidinyl)-N-[2-(2,2-dimethyl-4-phenyltetrahydro-2H-pyran-4-yl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.29512
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.756856
• LogD (pH = 7.4): 3.756856
• Log P: 3.756856
• 摩尔折射率: 135.0418 cm^3
• 极化性: 52.88581 Å^3
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.88
• LOG S: -4.46
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 9