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

• ChemBase编号: 853655
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)N1C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)C(=O)Cc1c[nH]c(=O)n(c1=O)C
• InChI: InChI=1S/C20H26N4O3/c1-13-5-7-14(8-6-13)16-11-24(12-17(16)22(2)3)18(25)9-15-10-21-20(27)23(4)19(15)26/h5-8,10,16-17H,9,11-12H2,1-4H3,(H,21,27)/t16-,17+/m0/s1
• InChIKey: ZQACBSUXPXGRDD-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.562157
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2882323
• LogD (pH = 7.4): -0.5452495
• Log P: 0.6220673
• 摩尔折射率: 103.2434 cm^3
• 极化性: 39.4968 Å^3
• 极化表面积: 72.96 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: 4
• 质子供体: 1
• Log P: 1.68
• LOG S: -3.34
• 极化表面积: 78.41 Å^2
• 可自由旋转的化学键: 4