3-methyl-8-{[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 430339
• 分子式: C18H23N3O3S
• 平均质量: 361.45852
• 单一同位素质量: 361.14601261
• SMILES: c1(nc(c(o1)C)CN1CCC2(OC(=O)N(C2)C)CC1)c1c(ccs1)C
• Canonical SMILES: O=C1OC2(CN1C)CCN(CC2)Cc1nc(oc1C)c1sccc1C
• InChI: InChI=1S/C18H23N3O3S/c1-12-4-9-25-15(12)16-19-14(13(2)23-16)10-21-7-5-18(6-8-21)11-20(3)17(22)24-18/h4,9H,5-8,10-11H2,1-3H3
• InChIKey: GSKMCVMUJRCWBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-8-{[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-methyl-8-{[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-methyl-8-{[5-methyl-2-(3-methyl-2-thienyl)-1,3-oxazol-4-yl]methyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.26907644
• LogD (pH = 7.4): 1.819366
• Log P: 2.0781422
• 摩尔折射率: 106.2368 cm^3
• 极化性: 37.352932 Å^3
• 极化表面积: 58.81 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: 2.66
• LOG S: -3.1
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 3