(2S,4S)-4-amino-N-(2-{imidazo[1,2-a]pyridin-3-yl}ethyl)-1-methylpyrrolidine-2-carboxamide

• ChemBase编号: 691326
• 分子式: C15H21N5O
• 平均质量: 287.36014
• 单一同位素质量: 287.17461032
• SMILES: n12c(ncc1CCNC(=O)[C@H]1N(C[C@H](C1)N)C)cccc2
• Canonical SMILES: N[C@@H]1CN([C@@H](C1)C(=O)NCCc1cnc2n1cccc2)C
• InChI: InChI=1S/C15H21N5O/c1-19-10-11(16)8-13(19)15(21)17-6-5-12-9-18-14-4-2-3-7-20(12)14/h2-4,7,9,11,13H,5-6,8,10,16H2,1H3,(H,17,21)/t11-,13-/m0/s1
• InChIKey: JOZRHUUPDJBBBA-AAEUAGOBSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N-(2-{imidazo[1,2-a]pyridin-3-yl}ethyl)-1-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N-(2-{imidazo[1,2-a]pyridin-3-yl}ethyl)-1-methylpyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-N-(2-imidazo[1,2-a]pyridin-3-ylethyl)-1-methylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.452487
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.995255
• LogD (pH = 7.4): -3.046451
• Log P: -1.0612018
• 摩尔折射率: 82.2872 cm^3
• 极化性: 31.54884 Å^3
• 极化表面积: 75.66 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: -0.55
• LOG S: -2.14
• 极化表面积: 75.66 Å^2
• 可自由旋转的化学键: 4