(3S,4S)-1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 528897
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: N1(C(=O)c2c(nc(nc2)N(C)C)C)C[C@H]([C@@H](C1)c1ncccc1)C(=O)O
• Canonical SMILES: CN(c1ncc(c(n1)C)C(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccccn1)C
• InChI: InChI=1S/C18H21N5O3/c1-11-12(8-20-18(21-11)22(2)3)16(24)23-9-13(14(10-23)17(25)26)15-6-4-5-7-19-15/h4-8,13-14H,9-10H2,1-3H3,(H,25,26)/t13-,14-/m1/s1
• InChIKey: NWLDHGCOWKFHKQ-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-1-{[2-(dimethylamino)-4-methylpyrimidin-5-yl]carbonyl}-4-pyridin-2-ylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5400486
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.4735402
• LogD (pH = 7.4): -2.8315713
• Log P: -0.64246726
• 摩尔折射率: 96.1219 cm^3
• 极化性: 35.709755 Å^3
• 极化表面积: 99.52 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: 1
• Log P: 0.29
• LOG S: -2.05
• 极化表面积: 99.52 Å^2
• 可自由旋转的化学键: 4