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

• ChemBase编号: 742305
• 分子式: C17H25N3O4S
• 平均质量: 367.4631
• 单一同位素质量: 367.1565773
• SMILES: S(=O)(=O)(c1c(onc1C)C)N1CC2(C(=O)N(CC3CC3)CCC2)CC1
• Canonical SMILES: Cc1onc(c1S(=O)(=O)N1CCC2(C1)CCCN(C2=O)CC1CC1)C
• InChI: InChI=1S/C17H25N3O4S/c1-12-15(13(2)24-18-12)25(22,23)20-9-7-17(11-20)6-3-8-19(16(17)21)10-14-4-5-14/h14H,3-11H2,1-2H3
• InChIKey: GHQYVTXRYDEDJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-2-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclopropylmethyl)-2-(dimethyl-1,2-oxazol-4-ylsulfonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclopropylmethyl)-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): 0.4545886
• LogD (pH = 7.4): 0.45459187
• Log P: 0.45459193
• 摩尔折射率: 93.7474 cm^3
• 极化性: 36.351395 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: 1.31
• LOG S: -3.0
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 3