methyl (2S,4R)-4-(isoquinoline-5-amido)-1-methylpyrrolidine-2-carboxylate

• ChemBase编号: 336569
• 分子式: C17H19N3O3
• 平均质量: 313.35106
• 单一同位素质量: 313.14264148
• SMILES: N1([C@H](C(=O)OC)C[C@@H](NC(=O)c2c3c(cncc3)ccc2)C1)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1C)NC(=O)c1cccc2c1ccnc2
• InChI: InChI=1S/C17H19N3O3/c1-20-10-12(8-15(20)17(22)23-2)19-16(21)14-5-3-4-11-9-18-7-6-13(11)14/h3-7,9,12,15H,8,10H2,1-2H3,(H,19,21)/t12-,15+/m1/s1
• InChIKey: LLHXPDKFSWQEDG-DOMZBBRYSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-4-(isoquinoline-5-amido)-1-methylpyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-4-(isoquinoline-5-amido)-1-methylpyrrolidine-2-carboxylate
• 别名: methyl (2S,4R)-4-[(isoquinolin-5-ylcarbonyl)amino]-1-methylpyrrolidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 15.4396715
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.032912884
• LogD (pH = 7.4): 0.60704136
• Log P: 0.62204653
• 摩尔折射率: 85.5111 cm^3
• 极化性: 34.223133 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.47
• LOG S: -2.74
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 4