3-(4-{[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl}-1H-pyrazol-1-yl)propanoic acid

• ChemBase编号: 552228
• 分子式: C17H28N4O3
• 平均质量: 336.42922
• 单一同位素质量: 336.21614078
• SMILES: c1(cn(nc1)CCC(=O)O)CN1CC(OCCC1)CN1CCCC1
• Canonical SMILES: OC(=O)CCn1ncc(c1)CN1CCCOC(C1)CN1CCCC1
• InChI: InChI=1S/C17H28N4O3/c22-17(23)4-8-21-12-15(10-18-21)11-20-7-3-9-24-16(14-20)13-19-5-1-2-6-19/h10,12,16H,1-9,11,13-14H2,(H,22,23)
• InChIKey: GHUUGWGKRDFFFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-{[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl}-1H-pyrazol-1-yl)propanoic acid
• IUPAC传统名: 3-(4-{[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl}pyrazol-1-yl)propanoic acid
• 别名: 3-(4-{[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl}-1H-pyrazol-1-yl)propanoic acid

理论计算性质

JChem

• Acid pKa: 3.6097603
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.1414826
• LogD (pH = 7.4): -2.3793416
• Log P: -2.3737009
• 摩尔折射率: 103.4583 cm^3
• 极化性: 35.735325 Å^3
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.92
• LOG S: -4.51
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 7