2-cyclopropyl-8-{2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 557372
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c12c(N3CC4(CN(C(=O)CC4)C4CC4)CCC3)ncnc2oc(n1)CC
• Canonical SMILES: CCc1oc2c(n1)c(ncn2)N1CCCC2(C1)CCC(=O)N(C2)C1CC1
• InChI: InChI=1S/C19H25N5O2/c1-2-14-22-16-17(20-12-21-18(16)26-14)23-9-3-7-19(10-23)8-6-15(25)24(11-19)13-4-5-13/h12-13H,2-11H2,1H3
• InChIKey: BDFDXHZOSPIMPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-8-{2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopropyl-8-{2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopropyl-8-(2-ethyl[1,3]oxazolo[5,4-d]pyrimidin-7-yl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7957306
• LogD (pH = 7.4): 1.7959318
• Log P: 1.7959344
• 摩尔折射率: 97.369 cm^3
• 极化性: 37.27302 Å^3
• 极化表面积: 75.36 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: 5
• 质子供体: 0
• Log P: 0.88
• LOG S: -2.54
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 3