(2S,4S)-4-amino-1-(isoquinoline-3-carbonyl)-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 361028
• 分子式: C16H18N4O2
• 平均质量: 298.33972
• 单一同位素质量: 298.14297584
• SMILES: N1(C(=O)c2ncc3c(c2)cccc3)[C@H](C(=O)NC)C[C@@H](C1)N
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1C(=O)c1ncc2c(c1)cccc2)N
• InChI: InChI=1S/C16H18N4O2/c1-18-15(21)14-7-12(17)9-20(14)16(22)13-6-10-4-2-3-5-11(10)8-19-13/h2-6,8,12,14H,7,9,17H2,1H3,(H,18,21)/t12-,14-/m0/s1
• InChIKey: XWBQHYMTVXAYRD-JSGCOSHPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-(isoquinoline-3-carbonyl)-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-1-(isoquinoline-3-carbonyl)-N-methylpyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-1-(isoquinolin-3-ylcarbonyl)-N-methylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.297773
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.2528703
• LogD (pH = 7.4): -2.050768
• Log P: -0.313216
• 摩尔折射率: 81.9163 cm^3
• 极化性: 32.829475 Å^3
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.4
• LOG S: -1.49
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 2