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

• ChemBase编号: 405675
• 分子式: C22H24N2O2S
• 平均质量: 380.50316
• 单一同位素质量: 380.15584902
• SMILES: C1(C(=O)Nc2cc3CN(C(=O)CSC)CCc3cc2)(CC1)c1ccccc1
• Canonical SMILES: CSCC(=O)N1CCc2c(C1)cc(cc2)NC(=O)C1(CC1)c1ccccc1
• InChI: InChI=1S/C22H24N2O2S/c1-27-15-20(25)24-12-9-16-7-8-19(13-17(16)14-24)23-21(26)22(10-11-22)18-5-3-2-4-6-18/h2-8,13H,9-12,14-15H2,1H3,(H,23,26)
• InChIKey: OZGDYFQPRVNXBJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.578362
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.5023248
• LogD (pH = 7.4): 3.5023246
• Log P: 3.5023248
• 摩尔折射率: 111.5199 cm^3
• 极化性: 42.340244 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 2.57
• LOG S: -5.74
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4