N-methyl-N-[1-(4-{[(3-methylthiophen-2-yl)methyl]amino}benzoyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 413009
• 分子式: C20H25N3O2S
• 平均质量: 371.4964
• 单一同位素质量: 371.16674806
• SMILES: N1(C(=O)c2ccc(NCc3c(ccs3)C)cc2)CC(N(C(=O)C)C)CC1
• Canonical SMILES: CC(=O)N(C1CCN(C1)C(=O)c1ccc(cc1)NCc1sccc1C)C
• InChI: InChI=1S/C20H25N3O2S/c1-14-9-11-26-19(14)12-21-17-6-4-16(5-7-17)20(25)23-10-8-18(13-23)22(3)15(2)24/h4-7,9,11,18,21H,8,10,12-13H2,1-3H3
• InChIKey: RPJOVYVRYDKONW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[1-(4-{[(3-methylthiophen-2-yl)methyl]amino}benzoyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-methyl-N-[1-(4-{[(3-methylthiophen-2-yl)methyl]amino}benzoyl)pyrrolidin-3-yl]acetamide
• 别名: N-methyl-N-[1-(4-{[(3-methyl-2-thienyl)methyl]amino}benzoyl)pyrrolidin-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 18.827219
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0881026
• LogD (pH = 7.4): 2.0885274
• Log P: 2.088533
• 摩尔折射率: 106.5242 cm^3
• 极化性: 39.52228 Å^3
• 极化表面积: 52.65 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: 2
• 质子供体: 1
• Log P: 2.09
• LOG S: -3.69
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5