3-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)propanoic acid

• ChemBase编号: 654992
• 分子式: C15H22N2O3
• 平均质量: 278.34678
• 单一同位素质量: 278.16304257
• SMILES: N1(CC(CN(CCC(=O)O)CC1)O)Cc1ccccc1
• Canonical SMILES: OC1CN(CCN(C1)CCC(=O)O)Cc1ccccc1
• InChI: InChI=1S/C15H22N2O3/c18-14-11-16(7-6-15(19)20)8-9-17(12-14)10-13-4-2-1-3-5-13/h1-5,14,18H,6-12H2,(H,19,20)
• InChIKey: KYCRSYYNTCZSHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)propanoic acid
• IUPAC传统名: 3-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)propanoic acid
• 别名: 3-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)propanoic acid

理论计算性质

JChem

• Acid pKa: 3.4329343
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.041958
• LogD (pH = 7.4): -1.8899717
• Log P: -1.8908658
• 摩尔折射率: 77.3973 cm^3
• 极化性: 30.355724 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: 0.68
• LOG S: -3.88
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 5