1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane-6-carboxylic acid

• ChemBase编号: 730207
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: c1(n(ccn1)C)CN1CC(C(=O)O)CN(Cc2cnccc2)CC1
• Canonical SMILES: OC(=O)C1CN(CCN(C1)Cc1nccn1C)Cc1cccnc1
• InChI: InChI=1S/C17H23N5O2/c1-20-6-5-19-16(20)13-22-8-7-21(11-15(12-22)17(23)24)10-14-3-2-4-18-9-14/h2-6,9,15H,7-8,10-13H2,1H3,(H,23,24)
• InChIKey: VFIVSVISQRQSRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane-6-carboxylic acid
• IUPAC传统名: 1-[(1-methylimidazol-2-yl)methyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane-6-carboxylic acid
• 别名: 1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3475533
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.0173142
• LogD (pH = 7.4): -2.6140182
• Log P: -2.6159322
• 摩尔折射率: 91.1259 cm^3
• 极化性: 35.170094 Å^3
• 极化表面积: 74.49 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: 6
• 质子供体: 1
• Log P: -0.3
• LOG S: -2.12
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 5