1-methyl-9-({2-phenylimidazo[1,2-a]pyridin-3-yl}methyl)-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase编号: 750138
• 分子式: C23H27N5O
• 平均质量: 389.49338
• 单一同位素质量: 389.22156051
• SMILES: c1(n2c(nc1c1ccccc1)cccc2)CN1CCC2(C(=O)NCCN2C)CC1
• Canonical SMILES: CN1CCNC(=O)C21CCN(CC2)Cc1c(nc2n1cccc2)c1ccccc1
• InChI: InChI=1S/C23H27N5O/c1-26-16-12-24-22(29)23(26)10-14-27(15-11-23)17-19-21(18-7-3-2-4-8-18)25-20-9-5-6-13-28(19)20/h2-9,13H,10-12,14-17H2,1H3,(H,24,29)
• InChIKey: OFHFPUAAOQATSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-9-({2-phenylimidazo[1,2-a]pyridin-3-yl}methyl)-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC传统名: 1-methyl-9-({2-phenylimidazo[1,2-a]pyridin-3-yl}methyl)-1,4,9-triazaspiro[5.5]undecan-5-one
• 别名: 1-methyl-9-[(2-phenylimidazo[1,2-a]pyridin-3-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one

理论计算性质

JChem

• Acid pKa: 14.171213
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.032403
• LogD (pH = 7.4): -0.03029316
• Log P: 1.632168
• 摩尔折射率: 115.4462 cm^3
• 极化性: 45.485725 Å^3
• 极化表面积: 52.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.79
• LOG S: -3.57
• 极化表面积: 52.88 Å^2
• 可自由旋转的化学键: 3