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

• ChemBase编号: 436801
• 分子式: C14H20N4O3
• 平均质量: 292.3336
• 单一同位素质量: 292.15354052
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)N1C[C@H](C2CC2)[C@H](C1)N)C
• Canonical SMILES: N[C@H]1CN(C[C@@H]1C1CC1)C(=O)Cc1c[nH]c(=O)n(c1=O)C
• InChI: InChI=1S/C14H20N4O3/c1-17-13(20)9(5-16-14(17)21)4-12(19)18-6-10(8-2-3-8)11(15)7-18/h5,8,10-11H,2-4,6-7,15H2,1H3,(H,16,21)/t10-,11+/m1/s1
• InChIKey: QVMJBEUNZHYWKE-MNOVXSKESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.587858
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.551897
• LogD (pH = 7.4): -3.5476525
• Log P: -1.7764577
• 摩尔折射率: 75.3853 cm^3
• 极化性: 29.308935 Å^3
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.1
• LOG S: -2.56
• 极化表面积: 101.19 Å^2
• 可自由旋转的化学键: 3