N-[(3S,4R)-4-(4-methoxyphenyl)-1-[2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetyl]pyrrolidin-3-yl]acetamide

• ChemBase编号: 696495
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: N1(C(=O)Cn2c(=O)nccc2)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)Cn1cccnc1=O
• InChI: InChI=1S/C19H22N4O4/c1-13(24)21-17-11-23(18(25)12-22-9-3-8-20-19(22)26)10-16(17)14-4-6-15(27-2)7-5-14/h3-9,16-17H,10-12H2,1-2H3,(H,21,24)/t16-,17+/m0/s1
• InChIKey: FPPZREWEEOCJFR-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-(4-methoxyphenyl)-1-[2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetyl]pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-4-(4-methoxyphenyl)-1-[2-(2-oxopyrimidin-1-yl)acetyl]pyrrolidin-3-yl]acetamide
• 别名: N-{(3S*,4R*)-4-(4-methoxyphenyl)-1-[(2-oxo-1(2H)-pyrimidinyl)acetyl]-3-pyrrolidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.264688
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8788168
• LogD (pH = 7.4): -0.87881666
• Log P: -0.8788166
• 摩尔折射率: 98.6105 cm^3
• 极化性: 37.648094 Å^3
• 极化表面积: 91.31 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.08
• LOG S: -3.14
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 5