N-benzyl-3-{2-[(3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}propanamide

• ChemBase编号: 332005
• 分子式: C27H33N3O4
• 平均质量: 463.56862
• 单一同位素质量: 463.24710655
• SMILES: N(C(=O)CCC1(NC(=O)CC1)Cc1cc(OC)ccc1)(C[C@H]1NC(=O)CC1)Cc1ccccc1
• Canonical SMILES: COc1cccc(c1)CC1(CCC(=O)N(Cc2ccccc2)C[C@@H]2CCC(=O)N2)CCC(=O)N1
• InChI: InChI=1S/C27H33N3O4/c1-34-23-9-5-8-21(16-23)17-27(14-12-25(32)29-27)15-13-26(33)30(18-20-6-3-2-4-7-20)19-22-10-11-24(31)28-22/h2-9,16,22H,10-15,17-19H2,1H3,(H,28,31)(H,29,32)/t22-,27?/m0/s1
• InChIKey: BXQAUHBFKUCTFC-YMQLSTQVSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-3-{2-[(3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}propanamide
• IUPAC传统名: N-benzyl-3-{2-[(3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}propanamide
• 别名: N-benzyl-3-[2-(3-methoxybenzyl)-5-oxo-2-pyrrolidinyl]-N-{[(2S)-5-oxo-2-pyrrolidinyl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 13.966325
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9365618
• LogD (pH = 7.4): 1.9365622
• Log P: 1.9365623
• 摩尔折射率: 129.3748 cm^3
• 极化性: 50.389774 Å^3
• 极化表面积: 87.74 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: 4
• 质子供体: 2
• Log P: 2.26
• LOG S: -1.97
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 9