8-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 634079
• 分子式: C14H21N3O5S
• 平均质量: 343.39864
• 单一同位素质量: 343.12019179
• SMILES: S(=O)(=O)(c1c(onc1C)C)N1CCC2(OC(=O)N(C2)C)CCC1
• Canonical SMILES: CN1CC2(OC1=O)CCCN(CC2)S(=O)(=O)c1c(C)noc1C
• InChI: InChI=1S/C14H21N3O5S/c1-10-12(11(2)22-15-10)23(19,20)17-7-4-5-14(6-8-17)9-16(3)13(18)21-14/h4-9H2,1-3H3
• InChIKey: KTMPWXZBXRUSEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 8-(dimethyl-1,2-oxazol-4-ylsulfonyl)-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 8-[(3,5-dimethyl-4-isoxazolyl)sulfonyl]-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.13529849
• LogD (pH = 7.4): -0.13529637
• Log P: -0.13529634
• 摩尔折射率: 83.1036 cm^3
• 极化性: 32.334503 Å^3
• 极化表面积: 92.95 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: 6
• 质子供体: 0
• Log P: 0.6
• LOG S: -2.22
• 极化表面积: 92.95 Å^2
• 可自由旋转的化学键: 1