(3S,4S)-1-{6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}-4-propylpyrrolidine-3-carboxylic acid

• ChemBase编号: 370989
• 分子式: C14H22N4O3
• 平均质量: 294.34948
• 单一同位素质量: 294.16919058
• SMILES: N1(c2cc(ncn2)NCCO)C[C@@H](C(=O)O)[C@@H](C1)CCC
• Canonical SMILES: OCCNc1ncnc(c1)N1C[C@H]([C@@H](C1)CCC)C(=O)O
• InChI: InChI=1S/C14H22N4O3/c1-2-3-10-7-18(8-11(10)14(20)21)13-6-12(15-4-5-19)16-9-17-13/h6,9-11,19H,2-5,7-8H2,1H3,(H,20,21)(H,15,16,17)/t10-,11-/m1/s1
• InChIKey: LARJDZPIMFNZJE-GHMZBOCLSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-{6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}-4-propylpyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-1-{6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}-4-propylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-1-{6-[(2-hydroxyethyl)amino]-4-pyrimidinyl}-4-propyl-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9456701
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -0.99611497
• LogD (pH = 7.4): -1.4661093
• Log P: -0.97677565
• 摩尔折射率: 81.5645 cm^3
• 极化性: 29.69438 Å^3
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.81
• LOG S: -2.5
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 7