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

• ChemBase编号: 535426
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: n1c(N2C[C@H]([C@@H](C2)c2cnccc2)C(=O)O)nccc1N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1ccnc(n1)N1C[C@H]([C@@H](C1)C(=O)O)c1cccnc1
• InChI: InChI=1S/C19H23N5O3/c25-14-4-8-23(9-5-14)17-3-7-21-19(22-17)24-11-15(16(12-24)18(26)27)13-2-1-6-20-10-13/h1-3,6-7,10,14-16,25H,4-5,8-9,11-12H2,(H,26,27)/t15-,16+/m0/s1
• InChIKey: XTSQIQWSSWYYIT-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6012998
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -0.85532063
• LogD (pH = 7.4): -1.3446583
• Log P: -0.8336548
• 摩尔折射率: 101.5999 cm^3
• 极化性: 37.646076 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: 1.1
• LOG S: -1.14
• 极化表面积: 102.68 Å^2
• 可自由旋转的化学键: 4