5-{[4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepan-1-yl]methyl}-2-hydroxybenzoic acid

• ChemBase编号: 344621
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: c1(C(=O)O)c(ccc(c1)CN1CC(N(CC2CC2)CCC1)C(C)C)O
• Canonical SMILES: CC(C1CN(CCCN1CC1CC1)Cc1ccc(c(c1)C(=O)O)O)C
• InChI: InChI=1S/C20H30N2O3/c1-14(2)18-13-21(8-3-9-22(18)12-15-4-5-15)11-16-6-7-19(23)17(10-16)20(24)25/h6-7,10,14-15,18,23H,3-5,8-9,11-13H2,1-2H3,(H,24,25)
• InChIKey: XHXNDZBUXGGGAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepan-1-yl]methyl}-2-hydroxybenzoic acid
• IUPAC传统名: 5-{[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepan-1-yl]methyl}-2-hydroxybenzoic acid
• 别名: 5-{[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepan-1-yl]methyl}-2-hydroxybenzoic acid

理论计算性质

JChem

• Acid pKa: 2.1737912
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.8071715
• LogD (pH = 7.4): 1.1720053
• Log P: 1.1769979
• 摩尔折射率: 100.1097 cm^3
• 极化性: 38.788277 Å^3
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.78
• LOG S: -4.37
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 6