(2S,4S)-4-amino-N-ethyl-1-{8-methylimidazo[1,2-a]pyridine-2-carbonyl}pyrrolidine-2-carboxamide

• ChemBase编号: 479950
• 分子式: C16H21N5O2
• 平均质量: 315.37024
• 单一同位素质量: 315.16952494
• SMILES: c1(nc2n(c1)cccc2C)C(=O)N1[C@H](C(=O)NCC)C[C@@H](C1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)c1cn2c(n1)c(C)ccc2)N
• InChI: InChI=1S/C16H21N5O2/c1-3-18-15(22)13-7-11(17)8-21(13)16(23)12-9-20-6-4-5-10(2)14(20)19-12/h4-6,9,11,13H,3,7-8,17H2,1-2H3,(H,18,22)/t11-,13-/m0/s1
• InChIKey: LQQRSWPXPFIKOG-AAEUAGOBSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N-ethyl-1-{8-methylimidazo[1,2-a]pyridine-2-carbonyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N-ethyl-1-{8-methylimidazo[1,2-a]pyridine-2-carbonyl}pyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-N-ethyl-1-[(8-methylimidazo[1,2-a]pyridin-2-yl)carbonyl]pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.250837
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.3760984
• LogD (pH = 7.4): -2.16614
• Log P: -0.42848736
• 摩尔折射率: 87.2912 cm^3
• 极化性: 32.813972 Å^3
• 极化表面积: 92.73 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: 4
• 质子供体: 2
• Log P: -1.21
• LOG S: -1.78
• 极化表面积: 92.73 Å^2
• 可自由旋转的化学键: 3