2-[1-cyclopropyl-2,5-dioxo-3-(4-phenylphenyl)pyrrolidin-3-yl]-N-ethyl-N-(pyridin-4-ylmethyl)acetamide

• ChemBase编号: 316222
• 分子式: C29H29N3O3
• 平均质量: 467.55886
• 单一同位素质量: 467.2208918
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N(Cc1ccncc1)CC)c1ccc(cc1)c1ccccc1)C1CC1
• Canonical SMILES: CCN(C(=O)CC1(CC(=O)N(C1=O)C1CC1)c1ccc(cc1)c1ccccc1)Cc1ccncc1
• InChI: InChI=1S/C29H29N3O3/c1-2-31(20-21-14-16-30-17-15-21)26(33)18-29(19-27(34)32(28(29)35)25-12-13-25)24-10-8-23(9-11-24)22-6-4-3-5-7-22/h3-11,14-17,25H,2,12-13,18-20H2,1H3
• InChIKey: LRIOLNCZUFDXBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-cyclopropyl-2,5-dioxo-3-(4-phenylphenyl)pyrrolidin-3-yl]-N-ethyl-N-(pyridin-4-ylmethyl)acetamide
• IUPAC传统名: 2-[1-cyclopropyl-2,5-dioxo-3-(4-phenylphenyl)pyrrolidin-3-yl]-N-ethyl-N-(pyridin-4-ylmethyl)acetamide
• 别名: 2-[3-(4-biphenylyl)-1-cyclopropyl-2,5-dioxo-3-pyrrolidinyl]-N-ethyl-N-(4-pyridinylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 18.578098
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.09454
• LogD (pH = 7.4): 3.2025244
• Log P: 3.204144
• 摩尔折射率: 133.7823 cm^3
• 极化性: 53.104378 Å^3
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.4
• LOG S: -5.51
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 7