2-[4-(2,3-dihydro-1H-inden-2-yl)-6-hydroxy-1,4-diazepan-1-yl]acetic acid

• ChemBase编号: 572668
• 分子式: C16H22N2O3
• 平均质量: 290.35748
• 单一同位素质量: 290.16304257
• SMILES: N1(C2Cc3c(C2)cccc3)CC(CN(CC(=O)O)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C1Cc2c(C1)cccc2)CC(=O)O
• InChI: InChI=1S/C16H22N2O3/c19-15-9-17(11-16(20)21)5-6-18(10-15)14-7-12-3-1-2-4-13(12)8-14/h1-4,14-15,19H,5-11H2,(H,20,21)
• InChIKey: OJUYXRXVHJRBOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2,3-dihydro-1H-inden-2-yl)-6-hydroxy-1,4-diazepan-1-yl]acetic acid
• IUPAC传统名: [4-(2,3-dihydro-1H-inden-2-yl)-6-hydroxy-1,4-diazepan-1-yl]acetic acid
• 别名: [4-(2,3-dihydro-1H-inden-2-yl)-6-hydroxy-1,4-diazepan-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 1.4893811
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9829534
• LogD (pH = 7.4): -1.7389932
• Log P: -1.7435669
• 摩尔折射率: 80.4327 cm^3
• 极化性: 31.31807 Å^3
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.58
• LOG S: -4.74
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 3