N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methyl-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propanamide

• ChemBase编号: 472389
• 分子式: C22H24FN3O
• 平均质量: 365.4438632
• 单一同位素质量: 365.19034062
• SMILES: N1(C(C(=O)N(Cc2[nH]c3c(c2)cc(cc3)F)C)C)Cc2c(CC1)cccc2
• Canonical SMILES: Fc1ccc2c(c1)cc([nH]2)CN(C(=O)C(N1CCc2c(C1)cccc2)C)C
• InChI: InChI=1S/C22H24FN3O/c1-15(26-10-9-16-5-3-4-6-17(16)13-26)22(27)25(2)14-20-12-18-11-19(23)7-8-21(18)24-20/h3-8,11-12,15,24H,9-10,13-14H2,1-2H3
• InChIKey: IKPDIKRCLPBOOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methyl-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propanamide
• IUPAC传统名: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methylpropanamide
• 别名: 2-(3,4-dihydro-2(1H)-isoquinolinyl)-N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methylpropanamide

理论计算性质

JChem

• Acid pKa: 15.722572
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.5535905
• LogD (pH = 7.4): 3.1835606
• Log P: 3.5276263
• 摩尔折射率: 105.8974 cm^3
• 极化性: 41.437473 Å^3
• 极化表面积: 39.34 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: 2
• 质子供体: 1
• Log P: 3.31
• LOG S: -4.69
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 4