5-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidine-1-carbonyl]-2-methyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 542243
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)N(C)C)c2ccc(cc2)OC)c(=O)[nH]c(nc1)C
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)C(=O)c1cnc([nH]c1=O)C
• InChI: InChI=1S/C19H24N4O3/c1-12-20-9-15(18(24)21-12)19(25)23-10-16(17(11-23)22(2)3)13-5-7-14(26-4)8-6-13/h5-9,16-17H,10-11H2,1-4H3,(H,20,21,24)/t16-,17+/m0/s1
• InChIKey: DGUHFLMOTSMXFP-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidine-1-carbonyl]-2-methyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidine-1-carbonyl]-2-methyl-3H-pyrimidin-4-one
• 别名: 5-{[(3S*,4R*)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]carbonyl}-2-methylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.126472
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.7321453
• LogD (pH = 7.4): -0.9891598
• Log P: -0.22172856
• 摩尔折射率: 98.5999 cm^3
• 极化性: 37.92551 Å^3
• 极化表面积: 74.24 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: 1
• Log P: -0.35
• LOG S: -2.81
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 4