5-{2-[(3R,4S)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl}-2,6-dimethyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 374335
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(c(=O)[nH]c(nc1C)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)Cc1c(C)nc([nH]c1=O)C
• InChI: InChI=1S/C19H24N4O3/c1-11-15(19(25)22-12(2)21-11)8-18(24)23-9-16(17(20)10-23)13-4-6-14(26-3)7-5-13/h4-7,16-17H,8-10,20H2,1-3H3,(H,21,22,25)/t16-,17+/m1/s1
• InChIKey: UQWGFLINRRXSKN-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[(3R,4S)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl}-2,6-dimethyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-{2-[(3R,4S)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl}-2,6-dimethyl-3H-pyrimidin-4-one
• 别名: 5-{2-[(3R*,4S*)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl}-2,6-dimethylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.426819
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.439498
• LogD (pH = 7.4): -2.1170413
• Log P: -0.9902332
• 摩尔折射率: 98.8989 cm^3
• 极化性: 37.925514 Å^3
• 极化表面积: 97.02 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: 0.83
• LOG S: -2.51
• 极化表面积: 101.31 Å^2
• 可自由旋转的化学键: 4