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

• ChemBase编号: 608967
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: c1(CN2C(=O)CC3(C2)CCN(c2nccnc2)CC3)c(onc1C)C
• Canonical SMILES: O=C1CC2(CN1Cc1c(C)noc1C)CCN(CC2)c1nccnc1
• InChI: InChI=1S/C18H23N5O2/c1-13-15(14(2)25-21-13)11-23-12-18(9-17(23)24)3-7-22(8-4-18)16-10-19-5-6-20-16/h5-6,10H,3-4,7-9,11-12H2,1-2H3
• InChIKey: TWCMXEIUGOWEIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(dimethyl-1,2-oxazol-4-yl)methyl]-8-(pyrazin-2-yl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(dimethyl-1,2-oxazol-4-yl)methyl]-8-(pyrazin-2-yl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-[(3,5-dimethylisoxazol-4-yl)methyl]-8-pyrazin-2-yl-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.10017093
• LogD (pH = 7.4): 0.10032507
• Log P: 0.10032704
• 摩尔折射率: 94.8432 cm^3
• 极化性: 35.139668 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: 0.64
• LOG S: -2.24
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 3