2-butyl-8-{[6-(dimethylamino)pyridin-3-yl]methyl}-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 448583
• 分子式: C21H34N4O
• 平均质量: 358.52086
• 单一同位素质量: 358.27326173
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1cnc(N(C)C)cc1)CCC2)CCCC
• Canonical SMILES: CCCCN1CC2(CCCN(C2)Cc2ccc(nc2)N(C)C)CCC1=O
• InChI: InChI=1S/C21H34N4O/c1-4-5-13-25-17-21(11-9-20(25)26)10-6-12-24(16-21)15-18-7-8-19(22-14-18)23(2)3/h7-8,14H,4-6,9-13,15-17H2,1-3H3
• InChIKey: PRULPYLVDWCOBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-butyl-8-{[6-(dimethylamino)pyridin-3-yl]methyl}-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-butyl-8-{[6-(dimethylamino)pyridin-3-yl]methyl}-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-butyl-8-{[6-(dimethylamino)-3-pyridinyl]methyl}-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): -0.05855597
• LogD (pH = 7.4): 1.7249849
• Log P: 2.7638214
• 摩尔折射率: 108.0676 cm^3
• 极化性: 41.310883 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4

Provided by Chembridge

• 质子供体: 0
• Log P: 2.87
• LOG S: -4.26
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3