9-ethyl-1-methyl-4-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 841904
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: c1(n2c(nc1C)cccc2)CN1CC2(N(CC1)C)CCN(C(=O)CC2)CC
• Canonical SMILES: CCN1CCC2(CCC1=O)CN(CCN2C)Cc1c(C)nc2n1cccc2
• InChI: InChI=1S/C21H31N5O/c1-4-25-12-10-21(9-8-20(25)27)16-24(14-13-23(21)3)15-18-17(2)22-19-7-5-6-11-26(18)19/h5-7,11H,4,8-10,12-16H2,1-3H3
• InChIKey: IKLGNKZSFPRDHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-ethyl-1-methyl-4-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-ethyl-1-methyl-4-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-ethyl-1-methyl-4-[(2-methylimidazo[1,2-a]pyridin-3-yl)methyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.0814204
• LogD (pH = 7.4): -0.97009116
• Log P: 0.47228235
• 摩尔折射率: 109.3576 cm^3
• 极化性: 41.793545 Å^3
• 极化表面积: 44.09 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: 0
• Log P: 1.4
• LOG S: -3.09
• 极化表面积: 44.09 Å^2
• 可自由旋转的化学键: 3