N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propanamide

• ChemBase编号: 548878
• 分子式: C20H26N4OS
• 平均质量: 370.51164
• 单一同位素质量: 370.18273247
• SMILES: c1(nc(cs1)CNC(=O)C(N1Cc2c(CC1)cccc2)C)N1CCCC1
• Canonical SMILES: O=C(C(N1CCc2c(C1)cccc2)C)NCc1csc(n1)N1CCCC1
• InChI: InChI=1S/C20H26N4OS/c1-15(24-11-8-16-6-2-3-7-17(16)13-24)19(25)21-12-18-14-26-20(22-18)23-9-4-5-10-23/h2-3,6-7,14-15H,4-5,8-13H2,1H3,(H,21,25)
• InChIKey: KOWRQEBBFNKSHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propanamide
• IUPAC传统名: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}propanamide
• 别名: 2-(3,4-dihydro-2(1H)-isoquinolinyl)-N-{[2-(1-pyrrolidinyl)-1,3-thiazol-4-yl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 13.633667
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5057945
• LogD (pH = 7.4): 2.9147935
• Log P: 3.0808413
• 摩尔折射率: 105.9494 cm^3
• 极化性: 40.280037 Å^3
• 极化表面积: 48.47 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: 2.0
• LOG S: -3.61
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5