N-(cyclopropylmethyl)-2-[1-methyl-2,5-dioxo-3-(4-phenylphenyl)pyrrolidin-3-yl]-N-(oxolan-2-ylmethyl)acetamide

• ChemBase编号: 542173
• 分子式: C28H32N2O4
• 平均质量: 460.56468
• 单一同位素质量: 460.23620751
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N(CC1CC1)CC1OCCC1)c1ccc(cc1)c1ccccc1
• Canonical SMILES: O=C(N(CC1CCCO1)CC1CC1)CC1(CC(=O)N(C1=O)C)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C28H32N2O4/c1-29-25(31)16-28(27(29)33,23-13-11-22(12-14-23)21-6-3-2-4-7-21)17-26(32)30(18-20-9-10-20)19-24-8-5-15-34-24/h2-4,6-7,11-14,20,24H,5,8-10,15-19H2,1H3
• InChIKey: ICNBDPGZBDYJIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclopropylmethyl)-2-[1-methyl-2,5-dioxo-3-(4-phenylphenyl)pyrrolidin-3-yl]-N-(oxolan-2-ylmethyl)acetamide
• IUPAC传统名: N-(cyclopropylmethyl)-2-[1-methyl-2,5-dioxo-3-(4-phenylphenyl)pyrrolidin-3-yl]-N-(oxolan-2-ylmethyl)acetamide
• 别名: 2-[3-(4-biphenylyl)-1-methyl-2,5-dioxo-3-pyrrolidinyl]-N-(cyclopropylmethyl)-N-(tetrahydro-2-furanylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 18.637491
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0741367
• LogD (pH = 7.4): 3.0741372
• Log P: 3.0741372
• 摩尔折射率: 129.5635 cm^3
• 极化性: 51.729527 Å^3
• 极化表面积: 66.92 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: 4.31
• LOG S: -5.52
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 8