N-methyl-2-[3-(2-methylphenyl)-2,5-dioxo-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-N-(oxan-2-ylmethyl)acetamide

• ChemBase编号: 375467
• 分子式: C26H31N3O4
• 平均质量: 449.54204
• 单一同位素质量: 449.23145649
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N(CC1OCCCC1)C)c1c(C)cccc1)Cc1ccncc1
• Canonical SMILES: O=C(N(CC1CCCCO1)C)CC1(CC(=O)N(C1=O)Cc1ccncc1)c1ccccc1C
• InChI: InChI=1S/C26H31N3O4/c1-19-7-3-4-9-22(19)26(15-23(30)28(2)18-21-8-5-6-14-33-21)16-24(31)29(25(26)32)17-20-10-12-27-13-11-20/h3-4,7,9-13,21H,5-6,8,14-18H2,1-2H3
• InChIKey: SFACVPRSKNLMHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[3-(2-methylphenyl)-2,5-dioxo-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-N-(oxan-2-ylmethyl)acetamide
• IUPAC传统名: N-methyl-2-[3-(2-methylphenyl)-2,5-dioxo-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-N-(oxan-2-ylmethyl)acetamide
• 别名: N-methyl-2-[3-(2-methylphenyl)-2,5-dioxo-1-(4-pyridinylmethyl)-3-pyrrolidinyl]-N-(tetrahydro-2H-pyran-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 18.558115
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.001675
• LogD (pH = 7.4): 2.1095083
• Log P: 2.1111252
• 摩尔折射率: 124.5832 cm^3
• 极化性: 48.29659 Å^3
• 极化表面积: 79.81 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: 2.75
• LOG S: -3.0
• 极化表面积: 79.81 Å^2
• 可自由旋转的化学键: 7