(2S,4S)-4-amino-1-(2-{8-methylimidazo[1,2-a]pyridin-3-yl}acetyl)-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 619419
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: N1(C(=O)Cc2n3c(nc2)c(ccc3)C)[C@H](C(=O)NC(C)C)C[C@@H](C1)N
• Canonical SMILES: N[C@@H]1CN([C@@H](C1)C(=O)NC(C)C)C(=O)Cc1cnc2n1cccc2C
• InChI: InChI=1S/C18H25N5O2/c1-11(2)21-18(25)15-7-13(19)10-23(15)16(24)8-14-9-20-17-12(3)5-4-6-22(14)17/h4-6,9,11,13,15H,7-8,10,19H2,1-3H3,(H,21,25)/t13-,15-/m0/s1
• InChIKey: JDIFMZRDHGYRAA-ZFWWWQNUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-(2-{8-methylimidazo[1,2-a]pyridin-3-yl}acetyl)-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N-isopropyl-1-(2-{8-methylimidazo[1,2-a]pyridin-3-yl}acetyl)pyrrolidine-2-carboxamide
• 别名: (4S)-4-amino-N-isopropyl-1-[(8-methylimidazo[1,2-a]pyridin-3-yl)acetyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.133514
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.231579
• LogD (pH = 7.4): -2.2868094
• Log P: -0.49759617
• 摩尔折射率: 96.0109 cm^3
• 极化性: 36.6887 Å^3
• 极化表面积: 92.73 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: 4
• 质子供体: 2
• Log P: 0.15
• LOG S: -3.14
• 极化表面积: 92.73 Å^2
• 可自由旋转的化学键: 4