7-(cyclobutylmethyl)-2-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 680757
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: C12(C(=O)N(CC3CCC3)CCC2)CN(c2c3c(onc3C)ncn2)CC1
• Canonical SMILES: Cc1noc2c1c(ncn2)N1CCC2(C1)CCCN(C2=O)CC1CCC1
• InChI: InChI=1S/C19H25N5O2/c1-13-15-16(20-12-21-17(15)26-22-13)24-9-7-19(11-24)6-3-8-23(18(19)25)10-14-4-2-5-14/h12,14H,2-11H2,1H3
• InChIKey: UCCFCYMASJABTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclobutylmethyl)-2-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclobutylmethyl)-2-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclobutylmethyl)-2-(3-methylisoxazolo[5,4-d]pyrimidin-4-yl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8078665
• LogD (pH = 7.4): 1.8115008
• Log P: 1.8115473
• 摩尔折射率: 98.9341 cm^3
• 极化性: 37.27509 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: 1.34
• LOG S: -2.94
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 3