1-{2-[(3R,4S)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl}-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 787090
• 分子式: C18H22N4O4
• 平均质量: 358.39168
• 单一同位素质量: 358.1641052
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)N1C[C@@H]([C@H](C1)N)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@H]1CN(C[C@@H]1N)C(=O)Cn1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C18H22N4O4/c1-11-7-22(18(25)20-17(11)24)10-16(23)21-8-14(15(19)9-21)12-3-5-13(26-2)6-4-12/h3-7,14-15H,8-10,19H2,1-2H3,(H,20,24,25)/t14-,15+/m1/s1
• InChIKey: FOZBMMNIFYWGEF-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(3R,4S)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl}-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-{2-[(3R,4S)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl}-5-methyl-3H-pyrimidine-2,4-dione
• 别名: 1-{2-[(3R*,4S*)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl}-5-methylpyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Log P: -0.84809303
• 摩尔折射率: 94.4143 cm^3
• 极化性: 36.60054 Å^3
• 极化表面积: 104.97 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 10.043573
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.4190836
• LogD (pH = 7.4): -2.1158206

Provided by Chembridge

• Log P: 0.15
• LOG S: -3.25
• 极化表面积: 110.42 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 2