2-[9-(2,6-dimethylpyridin-4-yl)-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid

• ChemBase编号: 611078
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: N1(C(=O)CCC2(C1)CCN(c1cc(nc(c1)C)C)CC2)C(C(=O)O)C
• Canonical SMILES: OC(=O)C(N1CC2(CCN(CC2)c2cc(C)nc(c2)C)CCC1=O)C
• InChI: InChI=1S/C19H27N3O3/c1-13-10-16(11-14(2)20-13)21-8-6-19(7-9-21)5-4-17(23)22(12-19)15(3)18(24)25/h10-11,15H,4-9,12H2,1-3H3,(H,24,25)
• InChIKey: OMQFETZMOGBWPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[9-(2,6-dimethylpyridin-4-yl)-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid
• IUPAC传统名: 2-[9-(2,6-dimethylpyridin-4-yl)-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid
• 别名: 2-[9-(2,6-dimethyl-4-pyridinyl)-3-oxo-2,9-diazaspiro[5.5]undec-2-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 3.917494
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0810134
• LogD (pH = 7.4): -1.0935596
• Log P: -1.0903579
• 摩尔折射率: 95.2533 cm^3
• 极化性: 36.47966 Å^3
• 极化表面积: 73.74 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: 4
• 质子供体: 1
• Log P: 1.97
• LOG S: -3.4
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 3