N-[(3R,5S)-1-[(2-aminopyridin-3-yl)methyl]-5-[(propan-2-yl)carbamoyl]pyrrolidin-3-yl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 372223
• 分子式: C18H24N6O3
• 平均质量: 372.42156
• 单一同位素质量: 372.19098866
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@@H](NC(=O)c2nocc2)C1)Cc1c(nccc1)N
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@H](CN1Cc1cccnc1N)NC(=O)c1nocc1)C
• InChI: InChI=1S/C18H24N6O3/c1-11(2)21-18(26)15-8-13(22-17(25)14-5-7-27-23-14)10-24(15)9-12-4-3-6-20-16(12)19/h3-7,11,13,15H,8-10H2,1-2H3,(H2,19,20)(H,21,26)(H,22,25)/t13-,15+/m1/s1
• InChIKey: JMKPKDKNIIZPOV-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,5S)-1-[(2-aminopyridin-3-yl)methyl]-5-[(propan-2-yl)carbamoyl]pyrrolidin-3-yl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[(3R,5S)-1-[(2-aminopyridin-3-yl)methyl]-5-(isopropylcarbamoyl)pyrrolidin-3-yl]-1,2-oxazole-3-carboxamide
• 别名: (4R)-1-[(2-aminopyridin-3-yl)methyl]-N-isopropyl-4-[(isoxazol-3-ylcarbonyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 12.419207
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.82651657
• LogD (pH = 7.4): -0.101512834
• Log P: -0.082807414
• 摩尔折射率: 100.8746 cm^3
• 极化性: 37.63436 Å^3
• 极化表面积: 126.38 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: 6
• 质子供体: 3
• Log P: -1.85
• LOG S: -1.65
• 极化表面积: 126.38 Å^2
• 可自由旋转的化学键: 6