1-(cyclopropylmethyl)-5-({[1-(hydroxymethyl)cyclopentyl]methyl}amino)azepan-2-one

• ChemBase编号: 755880
• 分子式: C17H30N2O2
• 平均质量: 294.4323
• 单一同位素质量: 294.23072821
• SMILES: N1(C(=O)CCC(NCC2(CO)CCCC2)CC1)CC1CC1
• Canonical SMILES: OCC1(CCCC1)CNC1CCC(=O)N(CC1)CC1CC1
• InChI: InChI=1S/C17H30N2O2/c20-13-17(8-1-2-9-17)12-18-15-5-6-16(21)19(10-7-15)11-14-3-4-14/h14-15,18,20H,1-13H2
• InChIKey: CKZNHIQRRKDDIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-5-({[1-(hydroxymethyl)cyclopentyl]methyl}amino)azepan-2-one
• IUPAC传统名: 1-(cyclopropylmethyl)-5-({[1-(hydroxymethyl)cyclopentyl]methyl}amino)azepan-2-one
• 别名: 1-(cyclopropylmethyl)-5-({[1-(hydroxymethyl)cyclopentyl]methyl}amino)azepan-2-one

理论计算性质

JChem

• Acid pKa: 15.071787
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.2859027
• LogD (pH = 7.4): -1.8636899
• Log P: 0.94691175
• 摩尔折射率: 83.6734 cm^3
• 极化性: 33.207626 Å^3
• 极化表面积: 52.57 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: 1.33
• LOG S: -2.48
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6