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

• ChemBase编号: 548522
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)N)C(=O)CCc1nc2n(c1)cccc2
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)CCc1nc2n(c1)cccc2)N
• InChI: InChI=1S/C17H23N5O2/c1-2-19-17(24)14-9-12(18)10-22(14)16(23)7-6-13-11-21-8-4-3-5-15(21)20-13/h3-5,8,11-12,14H,2,6-7,9-10,18H2,1H3,(H,19,24)/t12-,14-/m0/s1
• InChIKey: QOSDPKHCWFAQQR-JSGCOSHPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.278635
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.7081985
• LogD (pH = 7.4): -2.7944038
• Log P: -1.0291091
• 摩尔折射率: 90.8506 cm^3
• 极化性: 34.9284 Å^3
• 极化表面积: 92.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.2
• LOG S: -2.74
• 极化表面积: 92.73 Å^2
• 可自由旋转的化学键: 5