2-cyclopropyl-8-(2-{[1,2,4]triazolo[4,3-b]pyridazin-6-yloxy}acetyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 563955
• 分子式: C19H24N6O3
• 平均质量: 384.43226
• 单一同位素质量: 384.19098866
• SMILES: n12c(nnc2)ccc(n1)OCC(=O)N1CC2(CN(C(=O)CC2)C2CC2)CCC1
• Canonical SMILES: O=C(N1CCCC2(C1)CCC(=O)N(C2)C1CC1)COc1ccc2n(n1)cnn2
• InChI: InChI=1S/C19H24N6O3/c26-17-6-8-19(12-24(17)14-2-3-14)7-1-9-23(11-19)18(27)10-28-16-5-4-15-21-20-13-25(15)22-16/h4-5,13-14H,1-3,6-12H2
• InChIKey: GCHHUJZHGSAAHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-8-(2-{[1,2,4]triazolo[4,3-b]pyridazin-6-yloxy}acetyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopropyl-8-(2-{[1,2,4]triazolo[4,3-b]pyridazin-6-yloxy}acetyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopropyl-8-[([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)acetyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 16.519812
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.24633345
• LogD (pH = 7.4): -0.24628523
• Log P: -0.2462846
• 摩尔折射率: 112.686 cm^3
• 极化性: 38.29846 Å^3
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.52
• LOG S: -2.87
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 4