3-(2-{2-methylimidazo[1,2-a]pyridin-3-yl}acetyl)-3,9-diazaspiro[5.6]dodecan-10-one

• ChemBase编号: 821030
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(n2c(nc1C)cccc2)CC(=O)N1CCC2(CC1)CCC(=O)NCC2
• Canonical SMILES: O=C1NCCC2(CC1)CCN(CC2)C(=O)Cc1c(C)nc2n1cccc2
• InChI: InChI=1S/C20H26N4O2/c1-15-16(24-11-3-2-4-17(24)22-15)14-19(26)23-12-8-20(9-13-23)6-5-18(25)21-10-7-20/h2-4,11H,5-10,12-14H2,1H3,(H,21,25)
• InChIKey: ZFJVLPHCVPFSJW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.44141
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6819088
• LogD (pH = 7.4): 0.012813043
• Log P: 0.038607005
• 摩尔折射率: 100.349 cm^3
• 极化性: 38.114677 Å^3
• 极化表面积: 66.71 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: 3
• 质子供体: 1
• Log P: 0.4
• LOG S: -2.13
• 极化表面积: 66.71 Å^2
• 可自由旋转的化学键: 2