(3S,4S)-1-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-4-(propan-2-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 481879
• 分子式: C15H23N3O3
• 平均质量: 293.36142
• 单一同位素质量: 293.17394161
• SMILES: [C@@H]1([C@@H](CN(C1)Cc1cnc(nc1)COC)C(C)C)C(=O)O
• Canonical SMILES: COCc1ncc(cn1)CN1C[C@H]([C@@H](C1)C(C)C)C(=O)O
• InChI: InChI=1S/C15H23N3O3/c1-10(2)12-7-18(8-13(12)15(19)20)6-11-4-16-14(9-21-3)17-5-11/h4-5,10,12-13H,6-9H2,1-3H3,(H,19,20)/t12-,13+/m0/s1
• InChIKey: HRKISNKGSFLPBP-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-4-(propan-2-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-isopropyl-1-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-isopropyl-1-{[2-(methoxymethyl)-5-pyrimidinyl]methyl}-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 2.9380865
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7796134
• LogD (pH = 7.4): -1.7874253
• Log P: -1.7792042
• 摩尔折射率: 79.5909 cm^3
• 极化性: 30.814545 Å^3
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.35
• LOG S: -3.71
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 6