(2S)-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-5-oxopyrrolidine-2-carboxamide

• ChemBase编号: 699155
• 分子式: C16H21N3O2
• 平均质量: 287.35684
• 单一同位素质量: 287.16337693
• SMILES: N1(C(Cc2c(C1)cccc2)CNC(=O)[C@H]1NC(=O)CC1)C
• Canonical SMILES: O=C1CC[C@H](N1)C(=O)NCC1Cc2ccccc2CN1C
• InChI: InChI=1S/C16H21N3O2/c1-19-10-12-5-3-2-4-11(12)8-13(19)9-17-16(21)14-6-7-15(20)18-14/h2-5,13-14H,6-10H2,1H3,(H,17,21)(H,18,20)/t13?,14-/m0/s1
• InChIKey: YOCHKDQNRYUUQA-KZUDCZAMSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-5-oxopyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-5-oxopyrrolidine-2-carboxamide
• 别名: N-[(2-methyl-1,2,3,4-tetrahydro-3-isoquinolinyl)methyl]-5-oxo-L-prolinamide

理论计算性质

JChem

• Acid pKa: 11.599836
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.6772267
• LogD (pH = 7.4): -0.017585406
• Log P: 0.36983696
• 摩尔折射率: 80.4182 cm^3
• 极化性: 31.225784 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.78
• LOG S: -0.32
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 3