N-(cyclobutylmethyl)-2-{2,5-dioxo-3-phenyl-1-[2-(pyridin-2-yl)ethyl]pyrrolidin-3-yl}-N-(oxolan-2-ylmethyl)acetamide

• ChemBase编号: 440715
• 分子式: C29H35N3O4
• 平均质量: 489.6059
• 单一同位素质量: 489.26275662
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N(CC1OCCC1)CC1CCC1)c1ccccc1)CCc1ncccc1
• Canonical SMILES: O=C(N(CC1CCCO1)CC1CCC1)CC1(CC(=O)N(C1=O)CCc1ccccn1)c1ccccc1
• InChI: InChI=1S/C29H35N3O4/c33-26(31(20-22-8-6-9-22)21-25-13-7-17-36-25)18-29(23-10-2-1-3-11-23)19-27(34)32(28(29)35)16-14-24-12-4-5-15-30-24/h1-5,10-12,15,22,25H,6-9,13-14,16-21H2
• InChIKey: SXPFFZYAPZJWAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclobutylmethyl)-2-{2,5-dioxo-3-phenyl-1-[2-(pyridin-2-yl)ethyl]pyrrolidin-3-yl}-N-(oxolan-2-ylmethyl)acetamide
• IUPAC传统名: N-(cyclobutylmethyl)-2-{2,5-dioxo-3-phenyl-1-[2-(pyridin-2-yl)ethyl]pyrrolidin-3-yl}-N-(oxolan-2-ylmethyl)acetamide
• 别名: N-(cyclobutylmethyl)-2-{2,5-dioxo-3-phenyl-1-[2-(2-pyridinyl)ethyl]-3-pyrrolidinyl}-N-(tetrahydro-2-furanylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 18.604534
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6528335
• LogD (pH = 7.4): 2.6961818
• Log P: 2.6967657
• 摩尔折射率: 135.6612 cm^3
• 极化性: 53.16869 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: 3.58
• LOG S: -5.51
• 极化表面积: 79.81 Å^2
• 可自由旋转的化学键: 10