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

• ChemBase编号: 644024
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: N1(C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)C)c1ncc(C(=O)N(CC)C)cc1
• Canonical SMILES: CCN(C(=O)c1ccc(nc1)N1C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)C)C
• InChI: InChI=1S/C22H28N4O2/c1-5-25(4)22(28)18-10-11-21(23-12-18)26-13-19(20(14-26)24-16(3)27)17-8-6-15(2)7-9-17/h6-12,19-20H,5,13-14H2,1-4H3,(H,24,27)/t19-,20+/m0/s1
• InChIKey: IDWPFTQSYZOIID-VQTJNVASSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.189218
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1257734
• LogD (pH = 7.4): 2.2083197
• Log P: 2.2094886
• 摩尔折射率: 111.7764 cm^3
• 极化性: 41.812405 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: 2.51
• LOG S: -4.12
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5