6-[2-(2-hydroxyethyl)-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl]-N,N-dimethylpyridine-3-carboxamide

• ChemBase编号: 650488
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: N1(C(=O)CCC2(C1)CCN(c1ncc(C(=O)N(C)C)cc1)CC2)CCO
• Canonical SMILES: OCCN1CC2(CCN(CC2)c2ccc(cn2)C(=O)N(C)C)CCC1=O
• InChI: InChI=1S/C19H28N4O3/c1-21(2)18(26)15-3-4-16(20-13-15)22-9-7-19(8-10-22)6-5-17(25)23(14-19)11-12-24/h3-4,13,24H,5-12,14H2,1-2H3
• InChIKey: KSPFQJPACJGEJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[2-(2-hydroxyethyl)-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl]-N,N-dimethylpyridine-3-carboxamide
• IUPAC传统名: 6-[2-(2-hydroxyethyl)-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl]-N,N-dimethylpyridine-3-carboxamide
• 别名: 6-[2-(2-hydroxyethyl)-3-oxo-2,9-diazaspiro[5.5]undec-9-yl]-N,N-dimethylnicotinamide

理论计算性质

JChem

• Acid pKa: 15.574229
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.13738519
• LogD (pH = 7.4): -0.050725292
• Log P: -0.049491465
• 摩尔折射率: 100.9694 cm^3
• 极化性: 37.74679 Å^3
• 极化表面积: 76.98 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: 4
• 质子供体: 1
• Log P: -0.64
• LOG S: -2.59
• 极化表面积: 76.98 Å^2
• 可自由旋转的化学键: 4