N-[2-(phenylsulfanyl)ethyl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide

• ChemBase编号: 374871
• 分子式: C19H23N3OS
• 平均质量: 341.47042
• 单一同位素质量: 341.15618337
• SMILES: N1(C(C(=O)NCCSc2ccccc2)c2cnccc2)CCCC1
• Canonical SMILES: O=C(C(c1cccnc1)N1CCCC1)NCCSc1ccccc1
• InChI: InChI=1S/C19H23N3OS/c23-19(21-11-14-24-17-8-2-1-3-9-17)18(22-12-4-5-13-22)16-7-6-10-20-15-16/h1-3,6-10,15,18H,4-5,11-14H2,(H,21,23)
• InChIKey: ZPRJFXDURKSBKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(phenylsulfanyl)ethyl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• IUPAC传统名: N-[2-(phenylsulfanyl)ethyl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• 别名: N-[2-(phenylthio)ethyl]-2-pyridin-3-yl-2-pyrrolidin-1-ylacetamide

理论计算性质

JChem

• Acid pKa: 15.1696
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.94683397
• LogD (pH = 7.4): 2.255489
• Log P: 2.3796933
• 摩尔折射率: 99.5847 cm^3
• 极化性: 38.810204 Å^3
• 极化表面积: 45.23 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: 3
• 质子供体: 1
• Log P: 2.58
• LOG S: -2.59
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 7