2-{9-[(6-methylpyridin-2-yl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl}acetic acid

• ChemBase编号: 643798
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1nc(ccc1)C)CC2)CC(=O)O
• Canonical SMILES: OC(=O)CN1CC2(CCN(CC2)Cc2cccc(n2)C)CCC1=O
• InChI: InChI=1S/C18H25N3O3/c1-14-3-2-4-15(19-14)11-20-9-7-18(8-10-20)6-5-16(22)21(13-18)12-17(23)24/h2-4H,5-13H2,1H3,(H,23,24)
• InChIKey: WTFMRJLLOHVGMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{9-[(6-methylpyridin-2-yl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl}acetic acid
• IUPAC传统名: {9-[(6-methylpyridin-2-yl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl}acetic acid
• 别名: {9-[(6-methylpyridin-2-yl)methyl]-3-oxo-2,9-diazaspiro[5.5]undec-2-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 3.7265985
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4490414
• LogD (pH = 7.4): -2.5518115
• Log P: -2.4484365
• 摩尔折射率: 89.7598 cm^3
• 极化性: 35.097343 Å^3
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.56
• LOG S: -0.8
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 4