2-[2-(1H-imidazol-4-yl)ethyl]-8-(5-methylpyridin-2-yl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 480657
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: N1(C(=O)CCC2(C1)CN(c1ncc(cc1)C)CCC2)CCc1nc[nH]c1
• Canonical SMILES: Cc1ccc(nc1)N1CCCC2(C1)CCC(=O)N(C2)CCc1nc[nH]c1
• InChI: InChI=1S/C20H27N5O/c1-16-3-4-18(22-11-16)24-9-2-7-20(13-24)8-5-19(26)25(14-20)10-6-17-12-21-15-23-17/h3-4,11-12,15H,2,5-10,13-14H2,1H3,(H,21,23)
• InChIKey: YEGKPMOZOUGDHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1H-imidazol-4-yl)ethyl]-8-(5-methylpyridin-2-yl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(1H-imidazol-4-yl)ethyl]-8-(5-methylpyridin-2-yl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(1H-imidazol-4-yl)ethyl]-8-(5-methyl-2-pyridinyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.101818
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.025948439
• LogD (pH = 7.4): 1.7847596
• Log P: 1.9364347
• 摩尔折射率: 102.4371 cm^3
• 极化性: 38.750088 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.49
• LOG S: -3.05
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4