N-[(3S,4R)-4-(4-methoxyphenyl)-1-(6-oxo-1,6-dihydropyrimidine-5-carbonyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 631386
• 分子式: C18H20N4O4
• 平均质量: 356.3758
• 单一同位素质量: 356.14845514
• SMILES: N1(C(=O)c2c(=O)[nH]cnc2)C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1NC(=O)C)C(=O)c1cnc[nH]c1=O
• InChI: InChI=1S/C18H20N4O4/c1-11(23)21-16-9-22(18(25)14-7-19-10-20-17(14)24)8-15(16)12-3-5-13(26-2)6-4-12/h3-7,10,15-16H,8-9H2,1-2H3,(H,21,23)(H,19,20,24)/t15-,16+/m0/s1
• InChIKey: MKMWACKZPWSORV-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-(4-methoxyphenyl)-1-(6-oxo-1,6-dihydropyrimidine-5-carbonyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-4-(4-methoxyphenyl)-1-(4-oxo-3H-pyrimidine-5-carbonyl)pyrrolidin-3-yl]acetamide
• 别名: N-{(3S*,4R*)-4-(4-methoxyphenyl)-1-[(6-oxo-1,6-dihydro-5-pyrimidinyl)carbonyl]-3-pyrrolidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 9.153475
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.90469885
• LogD (pH = 7.4): -0.911331
• Log P: -0.90460914
• 摩尔折射率: 93.4839 cm^3
• 极化性: 35.815926 Å^3
• 极化表面积: 100.1 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.28
• LOG S: -2.02
• 极化表面积: 104.39 Å^2
• 可自由旋转的化学键: 4