methyl 3-({[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}carbamoyl)propanoate

• ChemBase编号: 723558
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: N1(c2c(CNC(=O)CCC(=O)OC)cccn2)Cc2c(CC1)cccc2
• Canonical SMILES: COC(=O)CCC(=O)NCc1cccnc1N1CCc2c(C1)cccc2
• InChI: InChI=1S/C20H23N3O3/c1-26-19(25)9-8-18(24)22-13-16-7-4-11-21-20(16)23-12-10-15-5-2-3-6-17(15)14-23/h2-7,11H,8-10,12-14H2,1H3,(H,22,24)
• InChIKey: BULYLNZEMNTSDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-({[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}carbamoyl)propanoate
• IUPAC传统名: methyl 3-({[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyridin-3-yl]methyl}carbamoyl)propanoate
• 别名: methyl 4-({[2-(3,4-dihydro-2(1H)-isoquinolinyl)-3-pyridinyl]methyl}amino)-4-oxobutanoate

理论计算性质

JChem

• Acid pKa: 15.354153
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.475598
• LogD (pH = 7.4): 2.1160676
• Log P: 2.1378083
• 摩尔折射率: 100.145 cm^3
• 极化性: 37.90125 Å^3
• 极化表面积: 71.53 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: 4
• 质子供体: 1
• Log P: 2.67
• LOG S: -4.7
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6