(3S,4S)-4-(pyridin-2-yl)-1-(1,4,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 399341
• 分子式: C19H21N3O4
• 平均质量: 355.38774
• 单一同位素质量: 355.15320617
• SMILES: c1(c(=O)n(c(cc1C)C)C)C(=O)N1C[C@H]([C@@H](C1)c1ncccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccccn1)C(=O)c1c(C)cc(n(c1=O)C)C
• InChI: InChI=1S/C19H21N3O4/c1-11-8-12(2)21(3)17(23)16(11)18(24)22-9-13(14(10-22)19(25)26)15-6-4-5-7-20-15/h4-8,13-14H,9-10H2,1-3H3,(H,25,26)/t13-,14-/m1/s1
• InChIKey: TUAVTYSYZGCHCE-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(pyridin-2-yl)-1-(1,4,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-(pyridin-2-yl)-1-(1,4,6-trimethyl-2-oxopyridine-3-carbonyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-pyridin-2-yl-1-[(1,4,6-trimethyl-2-oxo-1,2-dihydropyridin-3-yl)carbonyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8170562
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3666346
• LogD (pH = 7.4): -2.9779484
• Log P: -0.6422946
• 摩尔折射率: 96.2947 cm^3
• 极化性: 36.241547 Å^3
• 极化表面积: 90.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.05
• LOG S: -1.84
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 3