2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)acetamide

• ChemBase编号: 708995
• 分子式: C20H25N3OS
• 平均质量: 355.497
• 单一同位素质量: 355.17183344
• SMILES: c1(c2c(sc1)CCCC2)CNC(=O)C(N1CCCC1)c1cnccc1
• Canonical SMILES: O=C(C(c1cccnc1)N1CCCC1)NCc1csc2c1CCCC2
• InChI: InChI=1S/C20H25N3OS/c24-20(22-13-16-14-25-18-8-2-1-7-17(16)18)19(23-10-3-4-11-23)15-6-5-9-21-12-15/h5-6,9,12,14,19H,1-4,7-8,10-11,13H2,(H,22,24)
• InChIKey: OGDSRHGWIVVREO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)acetamide
• IUPAC传统名: 2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)acetamide
• 别名: 2-(3-pyridinyl)-2-(1-pyrrolidinyl)-N-(4,5,6,7-tetrahydro-1-benzothien-3-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.1234255
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6618545
• LogD (pH = 7.4): 3.111403
• Log P: 3.2990494
• 摩尔折射率: 101.6723 cm^3
• 极化性: 39.034206 Å^3
• 极化表面积: 45.23 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: 3.01
• LOG S: -3.06
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5