7-methyl-2-{[2-methyl-5-(1,2-oxazol-5-yl)furan-3-yl]sulfonyl}-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 413041
• 分子式: C17H21N3O5S
• 平均质量: 379.43074
• 单一同位素质量: 379.12019179
• SMILES: S(=O)(=O)(c1cc(oc1C)c1oncc1)N1CC2(C(=O)N(CCC2)C)CC1
• Canonical SMILES: CN1CCCC2(C1=O)CCN(C2)S(=O)(=O)c1cc(oc1C)c1ccno1
• InChI: InChI=1S/C17H21N3O5S/c1-12-15(10-14(24-12)13-4-7-18-25-13)26(22,23)20-9-6-17(11-20)5-3-8-19(2)16(17)21/h4,7,10H,3,5-6,8-9,11H2,1-2H3
• InChIKey: WPMASJUVAJEERI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-2-{[2-methyl-5-(1,2-oxazol-5-yl)furan-3-yl]sulfonyl}-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-methyl-2-[2-methyl-5-(1,2-oxazol-5-yl)furan-3-ylsulfonyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(5-isoxazol-5-yl-2-methyl-3-furyl)sulfonyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.17011704
• LogD (pH = 7.4): 0.1701176
• Log P: 0.17011762
• 摩尔折射率: 94.6185 cm^3
• 极化性: 37.602806 Å^3
• 极化表面积: 96.86 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: 6
• 质子供体: 0
• Log P: 1.17
• LOG S: -2.96
• 极化表面积: 96.86 Å^2
• 可自由旋转的化学键: 2