2-{9-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl}acetic acid

• ChemBase编号: 758733
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1cn(nc1)CC)CC2)CC(=O)O
• Canonical SMILES: CCn1ncc(c1)CN1CCC2(CC1)CCC(=O)N(C2)CC(=O)O
• InChI: InChI=1S/C17H26N4O3/c1-2-21-11-14(9-18-21)10-19-7-5-17(6-8-19)4-3-15(22)20(13-17)12-16(23)24/h9,11H,2-8,10,12-13H2,1H3,(H,23,24)
• InChIKey: RHQUWUTWWIJBTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{9-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl}acetic acid
• IUPAC传统名: {9-[(1-ethylpyrazol-4-yl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl}acetic acid
• 别名: {9-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3-oxo-2,9-diazaspiro[5.5]undec-2-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 3.6896567
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.6695762
• LogD (pH = 7.4): -2.705697
• Log P: -2.667017
• 摩尔折射率: 101.4994 cm^3
• 极化性: 34.665516 Å^3
• 极化表面积: 78.67 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: 1
• Log P: 0.07
• LOG S: -3.01
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 5