N-methyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-2-(pyridin-2-ylsulfanyl)acetamide

• ChemBase编号: 431746
• 分子式: C19H23N3OS
• 平均质量: 341.47042
• 单一同位素质量: 341.15618337
• SMILES: N1(C(CN(C(=O)CSc2ncccc2)C)Cc2c(C1)cccc2)C
• Canonical SMILES: CN1Cc2ccccc2CC1CN(C(=O)CSc1ccccn1)C
• InChI: InChI=1S/C19H23N3OS/c1-21-12-16-8-4-3-7-15(16)11-17(21)13-22(2)19(23)14-24-18-9-5-6-10-20-18/h3-10,17H,11-14H2,1-2H3
• InChIKey: RSFNLJNMFAISBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-2-(pyridin-2-ylsulfanyl)acetamide
• IUPAC传统名: N-methyl-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-2-(pyridin-2-ylsulfanyl)acetamide
• 别名: N-methyl-N-[(2-methyl-1,2,3,4-tetrahydro-3-isoquinolinyl)methyl]-2-(2-pyridinylthio)acetamide

理论计算性质

JChem

• Acid pKa: 18.810171
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6696238
• LogD (pH = 7.4): 2.2942543
• Log P: 2.6280801
• 摩尔折射率: 100.4328 cm^3
• 极化性: 38.82749 Å^3
• 极化表面积: 36.44 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: 0
• Log P: 2.35
• LOG S: -3.7
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5