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

• ChemBase编号: 317460
• 分子式: C27H27N3O3
• 平均质量: 441.52158
• 单一同位素质量: 441.20524174
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N(Cc1ccccc1)C)c1c(C)cccc1)Cc1cnccc1
• Canonical SMILES: O=C(N(Cc1ccccc1)C)CC1(CC(=O)N(C1=O)Cc1cccnc1)c1ccccc1C
• InChI: InChI=1S/C27H27N3O3/c1-20-9-6-7-13-23(20)27(15-24(31)29(2)18-21-10-4-3-5-11-21)16-25(32)30(26(27)33)19-22-12-8-14-28-17-22/h3-14,17H,15-16,18-19H2,1-2H3
• InChIKey: VDKDQTGKDDQPQT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.557655
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9006624
• LogD (pH = 7.4): 2.9714386
• Log P: 2.9724407
• 摩尔折射率: 126.3401 cm^3
• 极化性: 48.70915 Å^3
• 极化表面积: 70.58 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: 4
• 质子供体: 0
• Log P: 3.08
• LOG S: -4.46
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 7