1-cyclopentyl-4-[(4-methyl-1H-imidazol-5-yl)methyl]-1,4-diazepane-6-carboxylic acid

• ChemBase编号: 423498
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: c1(c(nc[nH]1)C)CN1CC(C(=O)O)CN(CC1)C1CCCC1
• Canonical SMILES: OC(=O)C1CN(CCN(C1)C1CCCC1)Cc1[nH]cnc1C
• InChI: InChI=1S/C16H26N4O2/c1-12-15(18-11-17-12)10-19-6-7-20(14-4-2-3-5-14)9-13(8-19)16(21)22/h11,13-14H,2-10H2,1H3,(H,17,18)(H,21,22)
• InChIKey: UJBOWFZPDXYUSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-[(4-methyl-1H-imidazol-5-yl)methyl]-1,4-diazepane-6-carboxylic acid
• IUPAC传统名: 1-cyclopentyl-4-[(5-methyl-3H-imidazol-4-yl)methyl]-1,4-diazepane-6-carboxylic acid
• 别名: 1-cyclopentyl-4-[(4-methyl-1H-imidazol-5-yl)methyl]-1,4-diazepane-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.8346322
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.6945508
• LogD (pH = 7.4): -2.0408819
• Log P: -2.0214157
• 摩尔折射率: 85.3287 cm^3
• 极化性: 33.119606 Å^3
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.64
• LOG S: -4.05
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 4