N-[(3S,4R)-1-(2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carbonyl)-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 766201
• 分子式: C18H20N4O5
• 平均质量: 372.3752
• 单一同位素质量: 372.14336976
• SMILES: N1(C(=O)c2cc(=O)[nH]c(=O)[nH]2)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)c1cc(=O)[nH]c(=O)[nH]1
• InChI: InChI=1S/C18H20N4O5/c1-10(23)19-15-9-22(17(25)14-7-16(24)21-18(26)20-14)8-13(15)11-3-5-12(27-2)6-4-11/h3-7,13,15H,8-9H2,1-2H3,(H,19,23)(H2,20,21,24,26)/t13-,15+/m0/s1
• InChIKey: IXZGGUJSCAGTRB-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-(2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carbonyl)-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-(2,6-dioxo-1,3-dihydropyrimidine-4-carbonyl)-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-1-[(2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinyl)carbonyl]-4-(4-methoxyphenyl)-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 8.8136635
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.161943
• LogD (pH = 7.4): -1.1779823
• Log P: -1.1617341
• 摩尔折射率: 95.825 cm^3
• 极化性: 36.3482 Å^3
• 极化表面积: 116.84 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: 3
• Log P: -0.6
• LOG S: -2.71
• 极化表面积: 124.36 Å^2
• 可自由旋转的化学键: 4