1-(2-methoxyethyl)-N-[(3-methylthiophen-2-yl)methyl]pyrrolidine-3-carboxamide

• ChemBase编号: 727370
• 分子式: C14H22N2O2S
• 平均质量: 282.40168
• 单一同位素质量: 282.14019895
• SMILES: C1(C(=O)NCc2c(ccs2)C)CN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(C1)C(=O)NCc1sccc1C
• InChI: InChI=1S/C14H22N2O2S/c1-11-4-8-19-13(11)9-15-14(17)12-3-5-16(10-12)6-7-18-2/h4,8,12H,3,5-7,9-10H2,1-2H3,(H,15,17)
• InChIKey: NGQZMEVXUNHGMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-N-[(3-methylthiophen-2-yl)methyl]pyrrolidine-3-carboxamide
• IUPAC传统名: 1-(2-methoxyethyl)-N-[(3-methylthiophen-2-yl)methyl]pyrrolidine-3-carboxamide
• 别名: 1-(2-methoxyethyl)-N-[(3-methyl-2-thienyl)methyl]pyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.625875
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.764435
• LogD (pH = 7.4): -0.23457986
• Log P: 1.4951527
• 摩尔折射率: 77.9211 cm^3
• 极化性: 30.020826 Å^3
• 极化表面积: 41.57 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: 1.61
• LOG S: -2.63
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6