1-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-1,4-diazepane-6-carboxylic acid

• ChemBase编号: 771456
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: n1c(c[nH]c1CC1CCCC1)CN1CC(C(=O)O)CNCC1
• Canonical SMILES: OC(=O)C1CNCCN(C1)Cc1c[nH]c(n1)CC1CCCC1
• InChI: InChI=1S/C16H26N4O2/c21-16(22)13-8-17-5-6-20(10-13)11-14-9-18-15(19-14)7-12-3-1-2-4-12/h9,12-13,17H,1-8,10-11H2,(H,18,19)(H,21,22)
• InChIKey: MGLAHQHEIOCKNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-1,4-diazepane-6-carboxylic acid
• IUPAC传统名: 1-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-1,4-diazepane-6-carboxylic acid
• 别名: 1-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-1,4-diazepane-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.5621977
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.6081188
• LogD (pH = 7.4): -1.5690107
• Log P: -1.5122404
• 摩尔折射率: 84.2466 cm^3
• 极化性: 33.117496 Å^3
• 极化表面积: 81.25 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: 0.52
• LOG S: -3.95
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 5