(3S,4S)-1-(2-{8-methylimidazo[1,2-a]pyridin-3-yl}acetyl)-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 671212
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: c12n(c(CC(=O)N3C[C@H]([C@@H](C3)c3ncccc3)C(=O)O)cn1)cccc2C
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C(=O)O)c1ccccn1)Cc1cnc2n1cccc2C
• InChI: InChI=1S/C20H20N4O3/c1-13-5-4-8-24-14(10-22-19(13)24)9-18(25)23-11-15(16(12-23)20(26)27)17-6-2-3-7-21-17/h2-8,10,15-16H,9,11-12H2,1H3,(H,26,27)/t15-,16-/m1/s1
• InChIKey: DSMCGEKHOWRKHD-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-(2-{8-methylimidazo[1,2-a]pyridin-3-yl}acetyl)-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-1-(2-{8-methylimidazo[1,2-a]pyridin-3-yl}acetyl)-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-1-[(8-methylimidazo[1,2-a]pyridin-3-yl)acetyl]-4-pyridin-2-ylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7259104
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6077671
• LogD (pH = 7.4): -1.438132
• Log P: -0.6591446
• 摩尔折射率: 99.34 cm^3
• 极化性: 37.648056 Å^3
• 极化表面积: 87.8 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: 5
• 质子供体: 1
• Log P: 1.03
• LOG S: -1.44
• 极化表面积: 87.8 Å^2
• 可自由旋转的化学键: 4