N-[(3R,5S)-1-[(2-aminopyridin-3-yl)methyl]-5-(ethylcarbamoyl)pyrrolidin-3-yl]-2-methyl-1H-pyrrole-3-carboxamide

• ChemBase编号: 863956
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](NC(=O)c2c([nH]cc2)C)C1)Cc1c(nccc1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1cccnc1N)NC(=O)c1cc[nH]c1C
• InChI: InChI=1S/C19H26N6O2/c1-3-21-19(27)16-9-14(24-18(26)15-6-8-22-12(15)2)11-25(16)10-13-5-4-7-23-17(13)20/h4-8,14,16,22H,3,9-11H2,1-2H3,(H2,20,23)(H,21,27)(H,24,26)/t14-,16+/m1/s1
• InChIKey: GYQQSLLHEQUZFO-ZBFHGGJFSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,5S)-1-[(2-aminopyridin-3-yl)methyl]-5-(ethylcarbamoyl)pyrrolidin-3-yl]-2-methyl-1H-pyrrole-3-carboxamide
• IUPAC传统名: N-[(3R,5S)-1-[(2-aminopyridin-3-yl)methyl]-5-(ethylcarbamoyl)pyrrolidin-3-yl]-2-methyl-1H-pyrrole-3-carboxamide
• 别名: (4R)-1-[(2-aminopyridin-3-yl)methyl]-N-ethyl-4-{[(2-methyl-1H-pyrrol-3-yl)carbonyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.017513
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -0.9000282
• LogD (pH = 7.4): 4.3095028E-4
• Log P: 0.02966727
• 摩尔折射率: 105.2943 cm^3
• 极化性: 39.225925 Å^3
• 极化表面积: 116.14 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: 4
• Log P: -1.07
• LOG S: -2.3
• 极化表面积: 116.14 Å^2
• 可自由旋转的化学键: 6