4-cyclobutaneamido-N-methyl-N-[2-(pyrrolidin-1-ylmethyl)propyl]benzamide

• ChemBase编号: 315309
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: C(=O)(N(CC(CN1CCCC1)C)C)c1ccc(NC(=O)C2CCC2)cc1
• Canonical SMILES: CC(CN(C(=O)c1ccc(cc1)NC(=O)C1CCC1)C)CN1CCCC1
• InChI: InChI=1S/C21H31N3O2/c1-16(15-24-12-3-4-13-24)14-23(2)21(26)18-8-10-19(11-9-18)22-20(25)17-6-5-7-17/h8-11,16-17H,3-7,12-15H2,1-2H3,(H,22,25)
• InChIKey: QIENEUHECOTTBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclobutaneamido-N-methyl-N-[2-(pyrrolidin-1-ylmethyl)propyl]benzamide
• IUPAC传统名: 4-cyclobutaneamido-N-methyl-N-[2-(pyrrolidin-1-ylmethyl)propyl]benzamide
• 别名: 4-[(cyclobutylcarbonyl)amino]-N-methyl-N-(2-methyl-3-pyrrolidin-1-ylpropyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.458274
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7068896
• LogD (pH = 7.4): 0.51499295
• Log P: 2.697039
• 摩尔折射率: 106.6349 cm^3
• 极化性: 40.205036 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.82
• LOG S: -4.21
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7