3-{4-[(2,4-dimethylphenyl)methyl]-6-hydroxy-1,4-diazepan-1-yl}propanoic acid

• ChemBase编号: 743655
• 分子式: C17H26N2O3
• 平均质量: 306.39994
• 单一同位素质量: 306.1943427
• SMILES: N1(Cc2c(cc(cc2)C)C)CC(CN(CCC(=O)O)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)CCC(=O)O)Cc1ccc(cc1C)C
• InChI: InChI=1S/C17H26N2O3/c1-13-3-4-15(14(2)9-13)10-19-8-7-18(6-5-17(21)22)11-16(20)12-19/h3-4,9,16,20H,5-8,10-12H2,1-2H3,(H,21,22)
• InChIKey: RLCMAPNAVCQCQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[(2,4-dimethylphenyl)methyl]-6-hydroxy-1,4-diazepan-1-yl}propanoic acid
• IUPAC传统名: 3-{4-[(2,4-dimethylphenyl)methyl]-6-hydroxy-1,4-diazepan-1-yl}propanoic acid
• 别名: 3-[4-(2,4-dimethylbenzyl)-6-hydroxy-1,4-diazepan-1-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 3.4618123
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0656149
• LogD (pH = 7.4): -0.8634811
• Log P: -0.8662518
• 摩尔折射率: 87.4797 cm^3
• 极化性: 33.882412 Å^3
• 极化表面积: 64.01 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: 2
• Log P: 1.6
• LOG S: -4.87
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 5