3-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 703446
• 分子式: C16H19N5O2
• 平均质量: 313.35436
• 单一同位素质量: 313.15387487
• SMILES: N1(C(=O)NC2(C1=O)CCNCC2)Cc1n2c(nc1)c(ccc2)C
• Canonical SMILES: O=C1NC2(C(=O)N1Cc1cnc3n1cccc3C)CCNCC2
• InChI: InChI=1S/C16H19N5O2/c1-11-3-2-8-20-12(9-18-13(11)20)10-21-14(22)16(19-15(21)23)4-6-17-7-5-16/h2-3,8-9,17H,4-7,10H2,1H3,(H,19,23)
• InChIKey: BDHGECNYNLFHFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-[(8-methylimidazo[1,2-a]pyridin-3-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• Acid pKa: 11.429609
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.3886914
• LogD (pH = 7.4): -2.9756842
• Log P: -0.62097055
• 摩尔折射率: 85.5487 cm^3
• 极化性: 32.294315 Å^3
• 极化表面积: 78.74 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.78
• LOG S: -2.15
• 极化表面积: 78.74 Å^2
• 可自由旋转的化学键: 2