1-methyl-4-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 661419
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: n12c(nc(c1)CN1CC3(N(CC1)C)CCC(=O)NCC3)ccc(c2)C
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)Cc1nc2n(c1)cc(cc2)C
• InChI: InChI=1S/C19H27N5O/c1-15-3-4-17-21-16(13-24(17)11-15)12-23-10-9-22(2)19(14-23)6-5-18(25)20-8-7-19/h3-4,11,13H,5-10,12,14H2,1-2H3,(H,20,25)
• InChIKey: VKTKHAHKAZMKMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 1-methyl-4-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 1-methyl-4-[(6-methylimidazo[1,2-a]pyridin-2-yl)methyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 14.526801
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.2437606
• LogD (pH = 7.4): -1.1065671
• Log P: 0.43532032
• 摩尔折射率: 99.7623 cm^3
• 极化性: 38.106213 Å^3
• 极化表面积: 52.88 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: 1
• Log P: -0.18
• LOG S: -2.85
• 极化表面积: 52.88 Å^2
• 可自由旋转的化学键: 2