(2S,4R)-1-[(2-aminopyridin-3-yl)methyl]-4-(3-hydroxybenzamido)-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 846849
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: N1([C@H](C(=O)NC)C[C@@H](NC(=O)c2cc(O)ccc2)C1)Cc1c(nccc1)N
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1Cc1cccnc1N)NC(=O)c1cccc(c1)O
• InChI: InChI=1S/C19H23N5O3/c1-21-19(27)16-9-14(23-18(26)12-4-2-6-15(25)8-12)11-24(16)10-13-5-3-7-22-17(13)20/h2-8,14,16,25H,9-11H2,1H3,(H2,20,22)(H,21,27)(H,23,26)/t14-,16+/m1/s1
• InChIKey: LUJYJOWWGRUDKH-ZBFHGGJFSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-[(2-aminopyridin-3-yl)methyl]-4-(3-hydroxybenzamido)-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-[(2-aminopyridin-3-yl)methyl]-4-(3-hydroxybenzamido)-N-methylpyrrolidine-2-carboxamide
• 别名: (4R)-1-[(2-aminopyridin-3-yl)methyl]-4-[(3-hydroxybenzoyl)amino]-N-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 8.825191
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -0.7396325
• LogD (pH = 7.4): 0.05090686
• Log P: 0.089848556
• 摩尔折射率: 102.6181 cm^3
• 极化性: 38.51847 Å^3
• 极化表面积: 120.58 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: 5
• 质子供体: 4
• Log P: -0.94
• LOG S: -1.82
• 极化表面积: 120.58 Å^2
• 可自由旋转的化学键: 5