2-[2,5-dioxo-3-phenyl-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-N-methyl-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}acetamide

• ChemBase编号: 489358
• 分子式: C28H36N4O3
• 平均质量: 476.61044
• 单一同位素质量: 476.27874103
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N(CC1CN(CC(C)C)CC1)C)c1ccccc1)Cc1ccncc1
• Canonical SMILES: CC(CN1CCC(C1)CN(C(=O)CC1(CC(=O)N(C1=O)Cc1ccncc1)c1ccccc1)C)C
• InChI: InChI=1S/C28H36N4O3/c1-21(2)17-31-14-11-23(19-31)18-30(3)25(33)15-28(24-7-5-4-6-8-24)16-26(34)32(27(28)35)20-22-9-12-29-13-10-22/h4-10,12-13,21,23H,11,14-20H2,1-3H3
• InChIKey: ZZRSYRULSDUFLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2,5-dioxo-3-phenyl-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-N-methyl-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}acetamide
• IUPAC传统名: 2-[2,5-dioxo-3-phenyl-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-N-methyl-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}acetamide
• 别名: 2-[2,5-dioxo-3-phenyl-1-(4-pyridinylmethyl)-3-pyrrolidinyl]-N-[(1-isobutyl-3-pyrrolidinyl)methyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 18.566662
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.4975924
• LogD (pH = 7.4): -0.41182432
• Log P: 2.0632443
• 摩尔折射率: 135.9998 cm^3
• 极化性: 52.883095 Å^3
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.3
• LOG S: -3.56
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 8