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

• ChemBase编号: 425308
• 分子式: C20H26N4O4
• 平均质量: 386.44484
• 单一同位素质量: 386.19540533
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)N1C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)C(=O)Cn1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C20H26N4O4/c1-13-9-24(20(27)21-19(13)26)12-18(25)23-10-16(17(11-23)22(2)3)14-5-7-15(28-4)8-6-14/h5-9,16-17H,10-12H2,1-4H3,(H,21,26,27)/t16-,17+/m0/s1
• InChIKey: BZAOUJNSWZLOQZ-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.014737
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5731328
• LogD (pH = 7.4): -0.8234421
• Log P: 0.14577772
• 摩尔折射率: 104.4836 cm^3
• 极化性: 40.269085 Å^3
• 极化表面积: 82.19 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: 0.53
• LOG S: -2.47
• 极化表面积: 87.64 Å^2
• 可自由旋转的化学键: 5