(2S,4S)-4-amino-N-methyl-1-[2-oxo-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)acetyl]pyrrolidine-2-carboxamide

• ChemBase编号: 558334
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: N1(C(=O)C(=O)N2Cc3c(CC2)cccc3)[C@H](C(=O)NC)C[C@@H](C1)N
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1C(=O)C(=O)N1CCc2c(C1)cccc2)N
• InChI: InChI=1S/C17H22N4O3/c1-19-15(22)14-8-13(18)10-21(14)17(24)16(23)20-7-6-11-4-2-3-5-12(11)9-20/h2-5,13-14H,6-10,18H2,1H3,(H,19,22)/t13-,14-/m0/s1
• InChIKey: GAYUKCOHKMMABK-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N-methyl-1-[2-oxo-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)acetyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetyl]-N-methylpyrrolidine-2-carboxamide
• 别名: (4S)-4-amino-1-[3,4-dihydroisoquinolin-2(1H)-yl(oxo)acetyl]-N-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.341674
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.8237832
• LogD (pH = 7.4): -2.4165494
• Log P: -0.9606798
• 摩尔折射率: 88.6572 cm^3
• 极化性: 34.30391 Å^3
• 极化表面积: 95.74 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: -2.13
• LOG S: -1.1
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 2