(2S,4R)-1-[(4-hydroxy-5-methoxypyridin-2-yl)methyl]-N-(propan-2-yl)-4-propanamidopyrrolidine-2-carboxamide

• ChemBase编号: 535232
• 分子式: C18H28N4O4
• 平均质量: 364.43932
• 单一同位素质量: 364.2110554
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@H](C1)NC(=O)CC)Cc1ncc(c(c1)O)OC
• Canonical SMILES: CCC(=O)N[C@H]1CN([C@@H](C1)C(=O)NC(C)C)Cc1ncc(c(c1)O)OC
• InChI: InChI=1S/C18H28N4O4/c1-5-17(24)21-13-6-14(18(25)20-11(2)3)22(10-13)9-12-7-15(23)16(26-4)8-19-12/h7-8,11,13-14H,5-6,9-10H2,1-4H3,(H,19,23)(H,20,25)(H,21,24)/t13-,14+/m1/s1
• InChIKey: NLWLNXHBHORNML-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-[(4-hydroxy-5-methoxypyridin-2-yl)methyl]-N-(propan-2-yl)-4-propanamidopyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-[(4-hydroxy-5-methoxypyridin-2-yl)methyl]-N-isopropyl-4-propanamidopyrrolidine-2-carboxamide
• 别名: (4R)-1-[(4-hydroxy-5-methoxypyridin-2-yl)methyl]-N-isopropyl-4-(propionylamino)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 10.410018
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.2055777
• LogD (pH = 7.4): -0.13389583
• Log P: -0.13213801
• 摩尔折射率: 96.669 cm^3
• 极化性: 37.905396 Å^3
• 极化表面积: 103.79 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: 6
• 质子供体: 3
• Log P: -2.63
• LOG S: -0.92
• 极化表面积: 103.79 Å^2
• 可自由旋转的化学键: 7