3-methyl-7-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 611083
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: C1(=O)N(CC2(O1)CN(Cc1cc(no1)c1ncccc1)CCC2)C
• Canonical SMILES: O=C1OC2(CN1C)CCCN(C2)Cc1onc(c1)c1ccccn1
• InChI: InChI=1S/C17H20N4O3/c1-20-11-17(23-16(20)22)6-4-8-21(12-17)10-13-9-15(19-24-13)14-5-2-3-7-18-14/h2-3,5,7,9H,4,6,8,10-12H2,1H3
• InChIKey: MEORAZZRDGJLQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-7-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-methyl-7-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 3-methyl-7-{[3-(2-pyridinyl)-5-isoxazolyl]methyl}-1-oxa-3,7-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7744445
• LogD (pH = 7.4): 0.95164573
• Log P: 1.483081
• 摩尔折射率: 87.2012 cm^3
• 极化性: 34.92213 Å^3
• 极化表面积: 71.7 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: 6
• 质子供体: 0
• Log P: 0.0
• LOG S: -1.9
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 3