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

• ChemBase编号: 569408
• 分子式: C26H27N3O2
• 平均质量: 413.51148
• 单一同位素质量: 413.21032712
• SMILES: C1(C(=O)Nc2cc3CN(C(=O)Cc4cn(cc4)C)CCc3cc2)(CC1)c1ccccc1
• Canonical SMILES: Cn1ccc(c1)CC(=O)N1CCc2c(C1)cc(cc2)NC(=O)C1(CC1)c1ccccc1
• InChI: InChI=1S/C26H27N3O2/c1-28-13-9-19(17-28)15-24(30)29-14-10-20-7-8-23(16-21(20)18-29)27-25(31)26(11-12-26)22-5-3-2-4-6-22/h2-9,13,16-17H,10-12,14-15,18H2,1H3,(H,27,31)
• InChIKey: NBBZHXGKUKWTHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[2-(1-methyl-1H-pyrrol-3-yl)acetyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}-1-phenylcyclopropane-1-carboxamide
• IUPAC传统名: N-{2-[2-(1-methylpyrrol-3-yl)acetyl]-3,4-dihydro-1H-isoquinolin-7-yl}-1-phenylcyclopropane-1-carboxamide
• 别名: N-{2-[(1-methyl-1H-pyrrol-3-yl)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): 4.0266504
• LogD (pH = 7.4): 4.02665
• Log P: 4.0266504
• 摩尔折射率: 123.4171 cm^3
• 极化性: 46.499596 Å^3
• 极化表面积: 54.34 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: 4.35
• LOG S: -6.93
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 5