N-({1-[(dimethyl-1,3-thiazol-5-yl)methyl]pyrrolidin-3-yl}methyl)butanamide

• ChemBase编号: 840626
• 分子式: C15H25N3OS
• 平均质量: 295.4435
• 单一同位素质量: 295.17183344
• SMILES: c1(sc(nc1C)C)CN1CC(CNC(=O)CCC)CC1
• Canonical SMILES: CCCC(=O)NCC1CCN(C1)Cc1sc(nc1C)C
• InChI: InChI=1S/C15H25N3OS/c1-4-5-15(19)16-8-13-6-7-18(9-13)10-14-11(2)17-12(3)20-14/h13H,4-10H2,1-3H3,(H,16,19)
• InChIKey: COYYMYGRSQHOGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(dimethyl-1,3-thiazol-5-yl)methyl]pyrrolidin-3-yl}methyl)butanamide
• IUPAC传统名: N-({1-[(dimethyl-1,3-thiazol-5-yl)methyl]pyrrolidin-3-yl}methyl)butanamide
• 别名: N-({1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]pyrrolidin-3-yl}methyl)butanamide

理论计算性质

JChem

• Acid pKa: 15.7748
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.8829235
• LogD (pH = 7.4): -0.20135404
• Log P: 1.1930274
• 摩尔折射率: 82.7971 cm^3
• 极化性: 32.04588 Å^3
• 极化表面积: 45.23 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: 1.22
• LOG S: -2.4
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6