(2S,4R)-4-hydroxy-N-({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)pyrrolidine-2-carboxamide

• ChemBase编号: 677617
• 分子式: C22H29N5O2
• 平均质量: 395.49796
• 单一同位素质量: 395.23212519
• SMILES: c1(N2CCN(c3c(C)cccc3)CC2)c(CNC(=O)[C@H]2NC[C@@H](C2)O)cccn1
• Canonical SMILES: O[C@H]1CN[C@@H](C1)C(=O)NCc1cccnc1N1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C22H29N5O2/c1-16-5-2-3-7-20(16)26-9-11-27(12-10-26)21-17(6-4-8-23-21)14-25-22(29)19-13-18(28)15-24-19/h2-8,18-19,24,28H,9-15H2,1H3,(H,25,29)/t18-,19+/m1/s1
• InChIKey: AKVXNJJWUQOURL-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-hydroxy-N-({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-hydroxy-N-({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)pyrrolidine-2-carboxamide
• 别名: (4R)-4-hydroxy-N-({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.615875
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.1387563
• LogD (pH = 7.4): -0.10126177
• Log P: 1.6328577
• 摩尔折射率: 114.8887 cm^3
• 极化性: 43.37807 Å^3
• 极化表面积: 80.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.09
• LOG S: -3.32
• 极化表面积: 80.73 Å^2
• 可自由旋转的化学键: 5