2-[(dimethyl-1,2-oxazol-4-yl)methyl]-8-[2-(propylsulfanyl)acetyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 409362
• 分子式: C19H29N3O3S
• 平均质量: 379.51686
• 单一同位素质量: 379.1929628
• SMILES: c1(CN2C(=O)CC3(C2)CCN(C(=O)CSCCC)CC3)c(onc1C)C
• Canonical SMILES: CCCSCC(=O)N1CCC2(CC1)CN(C(=O)C2)Cc1c(C)noc1C
• InChI: InChI=1S/C19H29N3O3S/c1-4-9-26-12-18(24)21-7-5-19(6-8-21)10-17(23)22(13-19)11-16-14(2)20-25-15(16)3/h4-13H2,1-3H3
• InChIKey: APXDIENRMZOOHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(dimethyl-1,2-oxazol-4-yl)methyl]-8-[2-(propylsulfanyl)acetyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(dimethyl-1,2-oxazol-4-yl)methyl]-8-[2-(propylsulfanyl)acetyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-[(3,5-dimethylisoxazol-4-yl)methyl]-8-[(propylthio)acetyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6660728
• LogD (pH = 7.4): 0.666115
• Log P: 0.6661155
• 摩尔折射率: 104.4182 cm^3
• 极化性: 39.674725 Å^3
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.84
• LOG S: -3.54
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 6