1-{[(cyclohexylmethyl)carbamoyl]methyl}-1,4-diazepane-6-carboxylic acid

• ChemBase编号: 640492
• 分子式: C15H27N3O3
• 平均质量: 297.39318
• 单一同位素质量: 297.20524174
• SMILES: C1(C(=O)O)CN(CC(=O)NCC2CCCCC2)CCNC1
• Canonical SMILES: O=C(CN1CCNCC(C1)C(=O)O)NCC1CCCCC1
• InChI: InChI=1S/C15H27N3O3/c19-14(17-8-12-4-2-1-3-5-12)11-18-7-6-16-9-13(10-18)15(20)21/h12-13,16H,1-11H2,(H,17,19)(H,20,21)
• InChIKey: OKOUCIGCOBFELO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[(cyclohexylmethyl)carbamoyl]methyl}-1,4-diazepane-6-carboxylic acid
• IUPAC传统名: 1-[(cyclohexylmethylcarbamoyl)methyl]-1,4-diazepane-6-carboxylic acid
• 别名: 1-{2-[(cyclohexylmethyl)amino]-2-oxoethyl}-1,4-diazepane-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.6898346
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.711256
• LogD (pH = 7.4): -2.1641567
• Log P: -2.1601067
• 摩尔折射率: 80.1329 cm^3
• 极化性: 31.694952 Å^3
• 极化表面积: 81.67 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: 5
• 质子供体: 3
• Log P: 1.86
• LOG S: -2.96
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 5