1-(cyclopropylmethyl)-4-[(2-methylphenyl)methyl]-1,4-diazepane-6-carboxylic acid

• ChemBase编号: 636650
• 分子式: C18H26N2O2
• 平均质量: 302.41124
• 单一同位素质量: 302.19942808
• SMILES: C1(C(=O)O)CN(Cc2c(C)cccc2)CCN(C1)CC1CC1
• Canonical SMILES: OC(=O)C1CN(CCN(C1)CC1CC1)Cc1ccccc1C
• InChI: InChI=1S/C18H26N2O2/c1-14-4-2-3-5-16(14)11-20-9-8-19(10-15-6-7-15)12-17(13-20)18(21)22/h2-5,15,17H,6-13H2,1H3,(H,21,22)
• InChIKey: HYUHCFWBEGQFJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-4-[(2-methylphenyl)methyl]-1,4-diazepane-6-carboxylic acid
• IUPAC传统名: 1-(cyclopropylmethyl)-4-[(2-methylphenyl)methyl]-1,4-diazepane-6-carboxylic acid
• 别名: 1-(cyclopropylmethyl)-4-(2-methylbenzyl)-1,4-diazepane-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1711757
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.54766273
• LogD (pH = 7.4): -0.021291362
• Log P: -0.013262295
• 摩尔折射率: 88.4749 cm^3
• 极化性: 34.45417 Å^3
• 极化表面积: 43.78 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: 2.42
• LOG S: -5.54
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5