8-[6-(hydroxymethyl)pyridine-2-carbonyl]-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 482490
• 分子式: C22H26N4O3
• 平均质量: 394.46684
• 单一同位素质量: 394.20049071
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)c1nc(CO)ccc1)CCC2)Cc1ccncc1
• Canonical SMILES: OCc1cccc(n1)C(=O)N1CCCC2(C1)CCC(=O)N(C2)Cc1ccncc1
• InChI: InChI=1S/C22H26N4O3/c27-14-18-3-1-4-19(24-18)21(29)25-12-2-8-22(15-25)9-5-20(28)26(16-22)13-17-6-10-23-11-7-17/h1,3-4,6-7,10-11,27H,2,5,8-9,12-16H2
• InChIKey: XSHIVUKYOWEBKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[6-(hydroxymethyl)pyridine-2-carbonyl]-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-[6-(hydroxymethyl)pyridine-2-carbonyl]-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-{[6-(hydroxymethyl)-2-pyridinyl]carbonyl}-2-(4-pyridinylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 14.140733
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.1911797
• LogD (pH = 7.4): 0.29917
• Log P: 0.30078974
• 摩尔折射率: 108.1584 cm^3
• 极化性: 41.601234 Å^3
• 极化表面积: 86.63 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: -1.15
• LOG S: -1.1
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 4