2-[1-cyclopropyl-2,5-dioxo-3-(4-phenylphenyl)pyrrolidin-3-yl]-N-(1,4-dioxan-2-ylmethyl)-N-methylacetamide

• ChemBase编号: 407513
• 分子式: C27H30N2O5
• 平均质量: 462.5375
• 单一同位素质量: 462.21547207
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N(CC1OCCOC1)C)c1ccc(cc1)c1ccccc1)C1CC1
• Canonical SMILES: O=C(N(CC1COCCO1)C)CC1(CC(=O)N(C1=O)C1CC1)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C27H30N2O5/c1-28(17-23-18-33-13-14-34-23)24(30)15-27(16-25(31)29(26(27)32)22-11-12-22)21-9-7-20(8-10-21)19-5-3-2-4-6-19/h2-10,22-23H,11-18H2,1H3
• InChIKey: IEXDNYNXTJJTIC-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-(1,4-dioxan-2-ylmethyl)-N-methylacetamide
• IUPAC传统名: 2-[1-cyclopropyl-2,5-dioxo-3-(4-phenylphenyl)pyrrolidin-3-yl]-N-(1,4-dioxan-2-ylmethyl)-N-methylacetamide
• 别名: 2-[3-(4-biphenylyl)-1-cyclopropyl-2,5-dioxo-3-pyrrolidinyl]-N-(1,4-dioxan-2-ylmethyl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 18.57811
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1348264
• LogD (pH = 7.4): 2.1348264
• Log P: 2.1348264
• 摩尔折射率: 126.3662 cm^3
• 极化性: 50.576763 Å^3
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.69
• LOG S: -4.38
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 7