3-[(2-methyl-1,3-oxazol-4-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 598973
• 分子式: C12H17N3O3
• 平均质量: 251.28168
• 单一同位素质量: 251.12699142
• SMILES: C1(=O)N(Cc2nc(oc2)C)CC2(O1)CCNCC2
• Canonical SMILES: O=C1OC2(CN1Cc1coc(n1)C)CCNCC2
• InChI: InChI=1S/C12H17N3O3/c1-9-14-10(7-17-9)6-15-8-12(18-11(15)16)2-4-13-5-3-12/h7,13H,2-6,8H2,1H3
• InChIKey: ZATANBDYUNDLCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-methyl-1,3-oxazol-4-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-[(2-methyl-1,3-oxazol-4-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-[(2-methyl-1,3-oxazol-4-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.8938975
• LogD (pH = 7.4): -2.9563046
• Log P: -0.696742
• 摩尔折射率: 63.2004 cm^3
• 极化性: 24.845716 Å^3
• 极化表面积: 67.6 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: 5
• 质子供体: 1
• Log P: -0.05
• LOG S: -1.29
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 2