3-chloro-N-({1-[(6-methylpyridin-2-yl)methyl]pyrrolidin-3-yl}methyl)thiophene-2-carboxamide

• ChemBase编号: 708627
• 分子式: C17H20ClN3OS
• 平均质量: 349.8782
• 单一同位素质量: 349.10156096
• SMILES: c1(C(=O)NCC2CN(Cc3nc(ccc3)C)CC2)c(ccs1)Cl
• Canonical SMILES: Cc1cccc(n1)CN1CCC(C1)CNC(=O)c1sccc1Cl
• InChI: InChI=1S/C17H20ClN3OS/c1-12-3-2-4-14(20-12)11-21-7-5-13(10-21)9-19-17(22)16-15(18)6-8-23-16/h2-4,6,8,13H,5,7,9-11H2,1H3,(H,19,22)
• InChIKey: VAOWNYMRTBGFSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-({1-[(6-methylpyridin-2-yl)methyl]pyrrolidin-3-yl}methyl)thiophene-2-carboxamide
• IUPAC传统名: 3-chloro-N-({1-[(6-methylpyridin-2-yl)methyl]pyrrolidin-3-yl}methyl)thiophene-2-carboxamide
• 别名: 3-chloro-N-({1-[(6-methylpyridin-2-yl)methyl]pyrrolidin-3-yl}methyl)thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.984092
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.22281158
• LogD (pH = 7.4): 1.9168316
• Log P: 2.368526
• 摩尔折射率: 93.8221 cm^3
• 极化性: 36.050167 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: 1.76
• LOG S: -1.95
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5