2-{2,5-dioxo-3-phenyl-1-[3-(pyridin-3-yloxy)propyl]pyrrolidin-3-yl}-N-methyl-N-[(4-methylphenyl)methyl]acetamide

• ChemBase编号: 316443
• 分子式: C29H31N3O4
• 平均质量: 485.57414
• 单一同位素质量: 485.23145649
• SMILES: C1(C(=O)N(C(=O)C1)CCCOc1cnccc1)(CC(=O)N(Cc1ccc(cc1)C)C)c1ccccc1
• Canonical SMILES: Cc1ccc(cc1)CN(C(=O)CC1(CC(=O)N(C1=O)CCCOc1cccnc1)c1ccccc1)C
• InChI: InChI=1S/C29H31N3O4/c1-22-11-13-23(14-12-22)21-31(2)26(33)18-29(24-8-4-3-5-9-24)19-27(34)32(28(29)35)16-7-17-36-25-10-6-15-30-20-25/h3-6,8-15,20H,7,16-19,21H2,1-2H3
• InChIKey: UUESJGOKHAGZAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2,5-dioxo-3-phenyl-1-[3-(pyridin-3-yloxy)propyl]pyrrolidin-3-yl}-N-methyl-N-[(4-methylphenyl)methyl]acetamide
• IUPAC传统名: 2-{2,5-dioxo-3-phenyl-1-[3-(pyridin-3-yloxy)propyl]pyrrolidin-3-yl}-N-methyl-N-[(4-methylphenyl)methyl]acetamide
• 别名: 2-{2,5-dioxo-3-phenyl-1-[3-(3-pyridinyloxy)propyl]-3-pyrrolidinyl}-N-methyl-N-(4-methylbenzyl)acetamide

理论计算性质

JChem

• Acid pKa: 18.607103
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8821192
• LogD (pH = 7.4): 2.9510045
• Log P: 2.951977
• 摩尔折射率: 137.1451 cm^3
• 极化性: 53.07379 Å^3
• 极化表面积: 79.81 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: 5
• 质子供体: 0
• Log P: 4.13
• LOG S: -5.75
• 极化表面积: 79.81 Å^2
• 可自由旋转的化学键: 10