1-cyclopropyl-5-oxo-N-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]pyrrolidine-3-carboxamide

• ChemBase编号: 520057
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: N1(C(=O)CC(C1)C(=O)NCCN1Cc2c(CC1)cccc2)C1CC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CC1)NCCN1CCc2c(C1)cccc2
• InChI: InChI=1S/C19H25N3O2/c23-18-11-16(13-22(18)17-5-6-17)19(24)20-8-10-21-9-7-14-3-1-2-4-15(14)12-21/h1-4,16-17H,5-13H2,(H,20,24)
• InChIKey: GUABDALHEXFECU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-5-oxo-N-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]pyrrolidine-3-carboxamide
• IUPAC传统名: 1-cyclopropyl-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-5-oxopyrrolidine-3-carboxamide
• 别名: 1-cyclopropyl-N-[2-(3,4-dihydroisoquinolin-2(1H)-yl)ethyl]-5-oxopyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.748089
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4402611
• LogD (pH = 7.4): 0.24842301
• Log P: 0.68802285
• 摩尔折射率: 93.1119 cm^3
• 极化性: 35.944542 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 2.33
• LOG S: -3.57
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5