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

• ChemBase编号: 551537
• 分子式: C14H22N4O3
• 平均质量: 294.34948
• 单一同位素质量: 294.16919058
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)N1C[C@@H]([C@H](C1)N)C(C)C
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1N)C(=O)Cn1cc(C)c(=O)[nH]c1=O)C
• InChI: InChI=1S/C14H22N4O3/c1-8(2)10-5-17(6-11(10)15)12(19)7-18-4-9(3)13(20)16-14(18)21/h4,8,10-11H,5-7,15H2,1-3H3,(H,16,20,21)/t10-,11+/m1/s1
• InChIKey: PNGXYSLJYWCVJQ-MNOVXSKESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.100573
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.734469
• LogD (pH = 7.4): -2.7306077
• Log P: -1.1488508
• 摩尔折射率: 77.0057 cm^3
• 极化性: 30.02296 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: -0.2
• LOG S: -2.49
• 极化表面积: 101.19 Å^2
• 可自由旋转的化学键: 3