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

• ChemBase编号: 843237
• 分子式: C18H27N3O4S
• 平均质量: 381.48968
• 单一同位素质量: 381.17222736
• SMILES: S(=O)(=O)(c1c(onc1C)C)N1CC2(C(=O)N(CC3CCC3)CCC2)CC1
• Canonical SMILES: Cc1onc(c1S(=O)(=O)N1CCC2(C1)CCCN(C2=O)CC1CCC1)C
• InChI: InChI=1S/C18H27N3O4S/c1-13-16(14(2)25-19-13)26(23,24)21-10-8-18(12-21)7-4-9-20(17(18)22)11-15-5-3-6-15/h15H,3-12H2,1-2H3
• InChIKey: IZOIBKSDWJUFIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclobutylmethyl)-2-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclobutylmethyl)-2-(dimethyl-1,2-oxazol-4-ylsulfonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclobutylmethyl)-2-[(3,5-dimethylisoxazol-4-yl)sulfonyl]-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): 0.8991573
• LogD (pH = 7.4): 0.89916056
• Log P: 0.89916056
• 摩尔折射率: 98.3484 cm^3
• 极化性: 38.17934 Å^3
• 极化表面积: 83.72 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: 1.87
• LOG S: -3.58
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 3