1-{3-[(dimethylamino)methyl]benzoyl}-1,4-diazepane-6-carboxylic acid

• ChemBase编号: 520948
• 分子式: C16H23N3O3
• 平均质量: 305.37212
• 单一同位素质量: 305.17394161
• SMILES: N1(C(=O)c2cc(CN(C)C)ccc2)CC(C(=O)O)CNCC1
• Canonical SMILES: CN(Cc1cccc(c1)C(=O)N1CCNCC(C1)C(=O)O)C
• InChI: InChI=1S/C16H23N3O3/c1-18(2)10-12-4-3-5-13(8-12)15(20)19-7-6-17-9-14(11-19)16(21)22/h3-5,8,14,17H,6-7,9-11H2,1-2H3,(H,21,22)
• InChIKey: GPOYWODAURMTFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(dimethylamino)methyl]benzoyl}-1,4-diazepane-6-carboxylic acid
• IUPAC传统名: 1-{3-[(dimethylamino)methyl]benzoyl}-1,4-diazepane-6-carboxylic acid
• 别名: 1-{3-[(dimethylamino)methyl]benzoyl}-1,4-diazepane-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.139771
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.736694
• LogD (pH = 7.4): -2.9741251
• Log P: -2.5763035
• 摩尔折射率: 85.0688 cm^3
• 极化性: 32.57567 Å^3
• 极化表面积: 72.88 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: -0.62
• LOG S: -2.21
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 4