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

• ChemBase编号: 770746
• 分子式: C18H22N4O4
• 平均质量: 358.39168
• 单一同位素质量: 358.1641052
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)N1C[C@@H]([C@H](C1)N)c1cc(OC)ccc1)C
• Canonical SMILES: COc1cccc(c1)[C@H]1CN(C[C@@H]1N)C(=O)Cc1c[nH]c(=O)n(c1=O)C
• InChI: InChI=1S/C18H22N4O4/c1-21-17(24)12(8-20-18(21)25)7-16(23)22-9-14(15(19)10-22)11-4-3-5-13(6-11)26-2/h3-6,8,14-15H,7,9-10,19H2,1-2H3,(H,20,25)/t14-,15+/m1/s1
• InChIKey: LJRQDYNIIMCOCZ-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.568927
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.7606914
• LogD (pH = 7.4): -2.4252203
• Log P: -1.0073547
• 摩尔折射率: 94.5961 cm^3
• 极化性: 36.600567 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.76
• LOG S: -2.46
• 极化表面积: 110.42 Å^2
• 可自由旋转的化学键: 4