N-{2-[2-(diethylamino)acetyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}-1-phenylcyclopropane-1-carboxamide

• ChemBase编号: 407795
• 分子式: C25H31N3O2
• 平均质量: 405.53254
• 单一同位素质量: 405.24162725
• SMILES: C1(C(=O)Nc2cc3CN(C(=O)CN(CC)CC)CCc3cc2)(CC1)c1ccccc1
• Canonical SMILES: CCN(CC(=O)N1CCc2c(C1)cc(cc2)NC(=O)C1(CC1)c1ccccc1)CC
• InChI: InChI=1S/C25H31N3O2/c1-3-27(4-2)18-23(29)28-15-12-19-10-11-22(16-20(19)17-28)26-24(30)25(13-14-25)21-8-6-5-7-9-21/h5-11,16H,3-4,12-15,17-18H2,1-2H3,(H,26,30)
• InChIKey: RFPGYQCDLSVDRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[2-(diethylamino)acetyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}-1-phenylcyclopropane-1-carboxamide
• IUPAC传统名: N-{2-[2-(diethylamino)acetyl]-3,4-dihydro-1H-isoquinolin-7-yl}-1-phenylcyclopropane-1-carboxamide
• 别名: N-[2-(N,N-diethylglycyl)-1,2,3,4-tetrahydro-7-isoquinolinyl]-1-phenylcyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.578363
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.98311716
• LogD (pH = 7.4): 2.7516634
• Log P: 3.4938648
• 摩尔折射率: 121.9659 cm^3
• 极化性: 46.335728 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.31
• LOG S: -4.77
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4