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

• ChemBase编号: 751683
• 分子式: C15H22N4O2
• 平均质量: 290.36078
• 单一同位素质量: 290.17427596
• SMILES: [C@@H]1([C@H](C2CC2)CN(C1)Cc1cnc(nc1)NCC)C(=O)O
• Canonical SMILES: CCNc1ncc(cn1)CN1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• InChI: InChI=1S/C15H22N4O2/c1-2-16-15-17-5-10(6-18-15)7-19-8-12(11-3-4-11)13(9-19)14(20)21/h5-6,11-13H,2-4,7-9H2,1H3,(H,20,21)(H,16,17,18)/t12-,13+/m0/s1
• InChIKey: XKCROBOWTMUMHB-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.9154701
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.8144051
• LogD (pH = 7.4): -1.8216175
• Log P: -1.8139865
• 摩尔折射率: 81.5993 cm^3
• 极化性: 30.533241 Å^3
• 极化表面积: 78.35 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: 5
• 质子供体: 2
• Log P: 0.8
• LOG S: -4.07
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 6