N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]-2-(pyridin-2-ylsulfanyl)acetamide

• ChemBase编号: 641652
• 分子式: C19H23N3OS
• 平均质量: 341.47042
• 单一同位素质量: 341.15618337
• SMILES: N1(CC(CN(C(=O)CSc2ncccc2)C)CC1)c1ccccc1
• Canonical SMILES: O=C(N(CC1CCN(C1)c1ccccc1)C)CSc1ccccn1
• InChI: InChI=1S/C19H23N3OS/c1-21(19(23)15-24-18-9-5-6-11-20-18)13-16-10-12-22(14-16)17-7-3-2-4-8-17/h2-9,11,16H,10,12-15H2,1H3
• InChIKey: NQJJAKFWRFFFPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]-2-(pyridin-2-ylsulfanyl)acetamide
• IUPAC传统名: N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]-2-(pyridin-2-ylsulfanyl)acetamide
• 别名: N-methyl-N-[(1-phenyl-3-pyrrolidinyl)methyl]-2-(2-pyridinylthio)acetamide

理论计算性质

JChem

• Acid pKa: 18.822847
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.606457
• LogD (pH = 7.4): 2.7585087
• Log P: 2.760822
• 摩尔折射率: 100.8891 cm^3
• 极化性: 38.44191 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.26
• LOG S: -3.62
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6