1-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-2-[cyclopentyl(methyl)amino]ethan-1-one

• ChemBase编号: 768500
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: N1(C(=O)CN(C2CCCC2)C)CC(CN(Cc2ccccc2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)CN(C1CCCC1)C)Cc1ccccc1
• InChI: InChI=1S/C20H31N3O2/c1-21(18-9-5-6-10-18)16-20(25)23-12-11-22(14-19(24)15-23)13-17-7-3-2-4-8-17/h2-4,7-8,18-19,24H,5-6,9-16H2,1H3
• InChIKey: SJKIZLMWJGQPSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-2-[cyclopentyl(methyl)amino]ethan-1-one
• IUPAC传统名: 1-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-2-[cyclopentyl(methyl)amino]ethanone
• 别名: 1-benzyl-4-(N-cyclopentyl-N-methylglycyl)-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.496592
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.1219919
• LogD (pH = 7.4): 0.2001523
• Log P: 1.6045219
• 摩尔折射率: 100.7267 cm^3
• 极化性: 39.533318 Å^3
• 极化表面积: 47.02 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: 4
• 质子供体: 1
• Log P: 2.05
• LOG S: -3.47
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 5