N-({1-[(4,5-dimethylthiophen-2-yl)methyl]pyrrolidin-3-yl}methyl)-2-acetamidoacetamide

• ChemBase编号: 519494
• 分子式: C16H25N3O2S
• 平均质量: 323.4536
• 单一同位素质量: 323.16674806
• SMILES: s1c(cc(c1C)C)CN1CC(CNC(=O)CNC(=O)C)CC1
• Canonical SMILES: O=C(CNC(=O)C)NCC1CCN(C1)Cc1sc(c(c1)C)C
• InChI: InChI=1S/C16H25N3O2S/c1-11-6-15(22-12(11)2)10-19-5-4-14(9-19)7-18-16(21)8-17-13(3)20/h6,14H,4-5,7-10H2,1-3H3,(H,17,20)(H,18,21)
• InChIKey: RCCOAHDRVKCJQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(4,5-dimethylthiophen-2-yl)methyl]pyrrolidin-3-yl}methyl)-2-acetamidoacetamide
• IUPAC传统名: N-({1-[(4,5-dimethylthiophen-2-yl)methyl]pyrrolidin-3-yl}methyl)-2-acetamidoacetamide
• 别名: N~2~-acetyl-N~1~-({1-[(4,5-dimethyl-2-thienyl)methyl]pyrrolidin-3-yl}methyl)glycinamide

理论计算性质

JChem

• Acid pKa: 13.31553
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.3748434
• LogD (pH = 7.4): -0.98411494
• Log P: 0.9691361
• 摩尔折射率: 89.3354 cm^3
• 极化性: 34.148132 Å^3
• 极化表面积: 61.44 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: 2
• Log P: 0.92
• LOG S: -2.34
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6