2-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 452364
• 分子式: C14H21N3O4S
• 平均质量: 327.39924
• 单一同位素质量: 327.12527717
• SMILES: S(=O)(=O)(c1c(onc1C)C)N1CC2(C(=O)N(CCC2)C)CC1
• Canonical SMILES: CN1CCCC2(C1=O)CCN(C2)S(=O)(=O)c1c(C)noc1C
• InChI: InChI=1S/C14H21N3O4S/c1-10-12(11(2)21-15-10)22(19,20)17-8-6-14(9-17)5-4-7-16(3)13(14)18/h4-9H2,1-3H3
• InChIKey: RSNAWCVCKCXLPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(dimethyl-1,2-oxazol-4-ylsulfonyl)-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(3,5-dimethylisoxazol-4-yl)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): -0.3259877
• LogD (pH = 7.4): -0.32598537
• Log P: -0.32598534
• 摩尔折射率: 81.8054 cm^3
• 极化性: 31.584461 Å^3
• 极化表面积: 83.72 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: 5
• 质子供体: 0
• Log P: 0.41
• LOG S: -1.94
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 1