(2S,4R)-1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-4-(3-hydroxypropanamido)-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 630510
• 分子式: C17H29N5O3
• 平均质量: 351.44386
• 单一同位素质量: 351.22703981
• SMILES: c1(c(nn(c1)C)C)CN1[C@H](C(=O)NC(C)C)C[C@H](C1)NC(=O)CCO
• Canonical SMILES: OCCC(=O)N[C@H]1CN([C@@H](C1)C(=O)NC(C)C)Cc1cn(nc1C)C
• InChI: InChI=1S/C17H29N5O3/c1-11(2)18-17(25)15-7-14(19-16(24)5-6-23)10-22(15)9-13-8-21(4)20-12(13)3/h8,11,14-15,23H,5-7,9-10H2,1-4H3,(H,18,25)(H,19,24)/t14-,15+/m1/s1
• InChIKey: KWFJMYFFRRWPBT-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-4-(3-hydroxypropanamido)-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-[(1,3-dimethylpyrazol-4-yl)methyl]-4-(3-hydroxypropanamido)-N-isopropylpyrrolidine-2-carboxamide
• 别名: (4R)-1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-4-[(3-hydroxypropanoyl)amino]-N-isopropyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.973854
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.257169
• LogD (pH = 7.4): -1.3030719
• Log P: -1.2562418
• 摩尔折射率: 106.1736 cm^3
• 极化性: 36.632957 Å^3
• 极化表面积: 99.49 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: 5
• 质子供体: 3
• Log P: -2.33
• LOG S: -1.08
• 极化表面积: 99.49 Å^2
• 可自由旋转的化学键: 7