3-methyl-8-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 448324
• 分子式: C15H19N5O3
• 平均质量: 317.34306
• 单一同位素质量: 317.14878949
• SMILES: c12c(N3CCC4(OC(=O)N(C4)C)CCC3)ncnc1onc2C
• Canonical SMILES: O=C1OC2(CN1C)CCCN(CC2)c1ncnc2c1c(C)no2
• InChI: InChI=1S/C15H19N5O3/c1-10-11-12(16-9-17-13(11)23-18-10)20-6-3-4-15(5-7-20)8-19(2)14(21)22-15/h9H,3-8H2,1-2H3
• InChIKey: NCBRUDDMIOBQJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-8-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 3-methyl-8-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 3-methyl-8-(3-methylisoxazolo[5,4-d]pyrimidin-4-yl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.77335984
• LogD (pH = 7.4): 0.7770432
• Log P: 0.7770904
• 摩尔折射率: 83.6893 cm^3
• 极化性: 31.387589 Å^3
• 极化表面积: 84.59 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.26
• LOG S: -3.7
• 极化表面积: 84.59 Å^2
• 可自由旋转的化学键: 1