N-(cyclopropylmethyl)-2-[3-(4-methoxyphenyl)-1-(3-methylbutyl)-2,5-dioxopyrrolidin-3-yl]-N-(oxolan-2-ylmethyl)acetamide

• ChemBase编号: 325801
• 分子式: C27H38N2O5
• 平均质量: 470.60102
• 单一同位素质量: 470.27807233
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N(CC1CC1)CC1OCCC1)c1ccc(cc1)OC)CCC(C)C
• Canonical SMILES: COc1ccc(cc1)C1(CC(=O)N(CC2CCCO2)CC2CC2)CC(=O)N(C1=O)CCC(C)C
• InChI: InChI=1S/C27H38N2O5/c1-19(2)12-13-29-25(31)16-27(26(29)32,21-8-10-22(33-3)11-9-21)15-24(30)28(17-20-6-7-20)18-23-5-4-14-34-23/h8-11,19-20,23H,4-7,12-18H2,1-3H3
• InChIKey: MPVMSWRTOQUUNR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.60763
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8801582
• LogD (pH = 7.4): 2.8801587
• Log P: 2.8801587
• 摩尔折射率: 129.3127 cm^3
• 极化性: 50.68502 Å^3
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.33
• LOG S: -4.7
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 9