8-(6-methylpyridazin-3-yl)-2-[2-(pyridin-2-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 521026
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: N1(C(=O)CCC2(C1)CN(c1nnc(cc1)C)CCC2)CCc1ncccc1
• Canonical SMILES: O=C1CCC2(CN1CCc1ccccn1)CCCN(C2)c1ccc(nn1)C
• InChI: InChI=1S/C21H27N5O/c1-17-6-7-19(24-23-17)25-13-4-10-21(15-25)11-8-20(27)26(16-21)14-9-18-5-2-3-12-22-18/h2-3,5-7,12H,4,8-11,13-16H2,1H3
• InChIKey: WUIDPLPVKNTDDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(6-methylpyridazin-3-yl)-2-[2-(pyridin-2-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(6-methylpyridazin-3-yl)-2-[2-(pyridin-2-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-(6-methyl-3-pyridazinyl)-2-[2-(2-pyridinyl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3979918
• LogD (pH = 7.4): 1.4743892
• Log P: 1.475411
• 摩尔折射率: 106.739 cm^3
• 极化性: 40.1503 Å^3
• 极化表面积: 62.22 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: 0
• Log P: 1.26
• LOG S: -1.64
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 4