N-{2-[(2R)-5-oxopyrrolidine-2-carbonyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}-1-phenylcyclopropane-1-carboxamide

• ChemBase编号: 689319
• 分子式: C24H25N3O3
• 平均质量: 403.4736
• 单一同位素质量: 403.18959168
• SMILES: C1(C(=O)Nc2cc3CN(C(=O)[C@@H]4NC(=O)CC4)CCc3cc2)(CC1)c1ccccc1
• Canonical SMILES: O=C1CC[C@@H](N1)C(=O)N1CCc2c(C1)cc(cc2)NC(=O)C1(CC1)c1ccccc1
• InChI: InChI=1S/C24H25N3O3/c28-21-9-8-20(26-21)22(29)27-13-10-16-6-7-19(14-17(16)15-27)25-23(30)24(11-12-24)18-4-2-1-3-5-18/h1-7,14,20H,8-13,15H2,(H,25,30)(H,26,28)/t20-/m1/s1
• InChIKey: XTDBDBFQPIDHCB-HXUWFJFHSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(2R)-5-oxopyrrolidine-2-carbonyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}-1-phenylcyclopropane-1-carboxamide
• IUPAC传统名: N-{2-[(2R)-5-oxopyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinolin-7-yl}-1-phenylcyclopropane-1-carboxamide
• 别名: N-[2-(5-oxo-D-prolyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]-1-phenylcyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 11.165778
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2224255
• LogD (pH = 7.4): 2.2223604
• Log P: 2.2224264
• 摩尔折射率: 114.4838 cm^3
• 极化性: 43.441868 Å^3
• 极化表面积: 78.51 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: 3
• 质子供体: 2
• Log P: 0.42
• LOG S: -2.5
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 4