6-[(3S,4R)-3-acetamido-4-(propan-2-yl)pyrrolidin-1-yl]-N-ethyl-N-methylpyridine-3-carboxamide

• ChemBase编号: 638812
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: N1(C[C@H]([C@@H](C1)NC(=O)C)C(C)C)c1ncc(C(=O)N(CC)C)cc1
• Canonical SMILES: CCN(C(=O)c1ccc(nc1)N1C[C@H]([C@@H](C1)NC(=O)C)C(C)C)C
• InChI: InChI=1S/C18H28N4O2/c1-6-21(5)18(24)14-7-8-17(19-9-14)22-10-15(12(2)3)16(11-22)20-13(4)23/h7-9,12,15-16H,6,10-11H2,1-5H3,(H,20,23)/t15-,16+/m0/s1
• InChIKey: GNUZIVNKGTWIEQ-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3S,4R)-3-acetamido-4-(propan-2-yl)pyrrolidin-1-yl]-N-ethyl-N-methylpyridine-3-carboxamide
• IUPAC传统名: 6-[(3S,4R)-3-acetamido-4-isopropylpyrrolidin-1-yl]-N-ethyl-N-methylpyridine-3-carboxamide
• 别名: 6-[(3S*,4R*)-3-(acetylamino)-4-isopropylpyrrolidin-1-yl]-N-ethyl-N-methylnicotinamide

理论计算性质

JChem

• Acid pKa: 15.150976
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2095536
• LogD (pH = 7.4): 1.2926731
• Log P: 1.2938511
• 摩尔折射率: 95.7898 cm^3
• 极化性: 35.988613 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.26
• LOG S: -2.7
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5