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

• ChemBase编号: 829770
• 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](NC(=O)C2CCCCC2)C1)Cc1c(nccc1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1cccnc1N)NC(=O)C1CCCCC1
• InChI: InChI=1S/C20H31N5O2/c1-2-22-20(27)17-11-16(24-19(26)14-7-4-3-5-8-14)13-25(17)12-15-9-6-10-23-18(15)21/h6,9-10,14,16-17H,2-5,7-8,11-13H2,1H3,(H2,21,23)(H,22,27)(H,24,26)/t16-,17+/m1/s1
• InChIKey: OHBOKCAZBWCROH-SJORKVTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.157331
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.077956446
• LogD (pH = 7.4): 0.9801824
• Log P: 1.0095496
• 摩尔折射率: 105.9175 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.32
• LOG S: -3.51
• 极化表面积: 100.35 Å^2
• 可自由旋转的化学键: 6