(2S,4S)-1-[(2-aminopyridin-3-yl)methyl]-4-(2-cyclopentylacetamido)-N-ethylpyrrolidine-2-carboxamide

• ChemBase编号: 759406
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)CC1CCCC1)Cc1c(nccc1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1cccnc1N)NC(=O)CC1CCCC1
• InChI: InChI=1S/C20H31N5O2/c1-2-22-20(27)17-11-16(24-18(26)10-14-6-3-4-7-14)13-25(17)12-15-8-5-9-23-19(15)21/h5,8-9,14,16-17H,2-4,6-7,10-13H2,1H3,(H2,21,23)(H,22,27)(H,24,26)/t16-,17-/m0/s1
• InChIKey: LCDAPOUUHJORQM-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-[(2-aminopyridin-3-yl)methyl]-4-(2-cyclopentylacetamido)-N-ethylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-[(2-aminopyridin-3-yl)methyl]-4-(2-cyclopentylacetamido)-N-ethylpyrrolidine-2-carboxamide
• 别名: (4S)-1-[(2-aminopyridin-3-yl)methyl]-4-[(cyclopentylacetyl)amino]-N-ethyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.123153
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.22152779
• LogD (pH = 7.4): 0.7210624
• Log P: 0.7535824
• 摩尔折射率: 105.8916 cm^3
• 极化性: 40.682476 Å^3
• 极化表面积: 100.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.29
• LOG S: -3.48
• 极化表面积: 100.35 Å^2
• 可自由旋转的化学键: 7