methyl 5-cyano-6-[(3S,4R)-3-acetamido-4-(propan-2-yl)pyrrolidin-1-yl]-2-methylpyridine-3-carboxylate

• ChemBase编号: 557485
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: N1(c2nc(c(cc2C#N)C(=O)OC)C)C[C@H]([C@@H](C1)NC(=O)C)C(C)C
• Canonical SMILES: N#Cc1cc(C(=O)OC)c(nc1N1C[C@H]([C@@H](C1)NC(=O)C)C(C)C)C
• InChI: InChI=1S/C18H24N4O3/c1-10(2)15-8-22(9-16(15)21-12(4)23)17-13(7-19)6-14(11(3)20-17)18(24)25-5/h6,10,15-16H,8-9H2,1-5H3,(H,21,23)/t15-,16+/m0/s1
• InChIKey: XFSGXJXKNCCENT-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-cyano-6-[(3S,4R)-3-acetamido-4-(propan-2-yl)pyrrolidin-1-yl]-2-methylpyridine-3-carboxylate
• IUPAC传统名: methyl 5-cyano-6-[(3S,4R)-3-acetamido-4-isopropylpyrrolidin-1-yl]-2-methylpyridine-3-carboxylate
• 别名: methyl 6-[(3S*,4R*)-3-(acetylamino)-4-isopropyl-1-pyrrolidinyl]-5-cyano-2-methylnicotinate

理论计算性质

JChem

• Acid pKa: 14.164671
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6298856
• LogD (pH = 7.4): 1.6299926
• Log P: 1.629994
• 摩尔折射率: 94.5078 cm^3
• 极化性: 35.6796 Å^3
• 极化表面积: 95.32 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: 5
• 质子供体: 1
• Log P: 2.96
• LOG S: -4.5
• 极化表面积: 95.32 Å^2
• 可自由旋转的化学键: 5