(3S,4S)-1-[6-(4-hydroxypiperidin-1-yl)pyrimidin-4-yl]-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 431059
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: [C@@H]1([C@@H](CN(c2cc(N3CCC(CC3)O)ncn2)C1)c1ncccc1)C(=O)O
• Canonical SMILES: OC1CCN(CC1)c1ncnc(c1)N1C[C@H]([C@@H](C1)C(=O)O)c1ccccn1
• InChI: InChI=1S/C19H23N5O3/c25-13-4-7-23(8-5-13)17-9-18(22-12-21-17)24-10-14(15(11-24)19(26)27)16-3-1-2-6-20-16/h1-3,6,9,12-15,25H,4-5,7-8,10-11H2,(H,26,27)/t14-,15-/m1/s1
• InChIKey: JWQQNAURFRIMJC-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[6-(4-hydroxypiperidin-1-yl)pyrimidin-4-yl]-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-1-[6-(4-hydroxypiperidin-1-yl)pyrimidin-4-yl]-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-1-[6-(4-hydroxypiperidin-1-yl)pyrimidin-4-yl]-4-pyridin-2-ylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5221472
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -1.1753875
• LogD (pH = 7.4): -1.6875979
• Log P: -1.1860765
• 摩尔折射率: 101.4925 cm^3
• 极化性: 37.642536 Å^3
• 极化表面积: 102.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.01
• LOG S: -0.19
• 极化表面积: 102.68 Å^2
• 可自由旋转的化学键: 4