1-[2-(dimethylamino)ethyl]-5-oxo-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 699763
• 分子式: C18H27N3O2S
• 平均质量: 349.49088
• 单一同位素质量: 349.18239812
• SMILES: N1(C(=O)CC(C(=O)NCc2c3c(sc2)CCCC3)C1)CCN(C)C
• Canonical SMILES: CN(CCN1CC(CC1=O)C(=O)NCc1csc2c1CCCC2)C
• InChI: InChI=1S/C18H27N3O2S/c1-20(2)7-8-21-11-13(9-17(21)22)18(23)19-10-14-12-24-16-6-4-3-5-15(14)16/h12-13H,3-11H2,1-2H3,(H,19,23)
• InChIKey: MMMWEAWGNJJGOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)ethyl]-5-oxo-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: 1-[2-(dimethylamino)ethyl]-5-oxo-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)pyrrolidine-3-carboxamide
• 别名: 1-[2-(dimethylamino)ethyl]-5-oxo-N-(4,5,6,7-tetrahydro-1-benzothien-3-ylmethyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.675987
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3069701
• LogD (pH = 7.4): 0.4483438
• Log P: 1.5477054
• 摩尔折射率: 97.1172 cm^3
• 极化性: 37.096786 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 1.48
• LOG S: -3.01
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6