8-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 362577
• 分子式: C15H23N3O2S
• 平均质量: 309.42702
• 单一同位素质量: 309.15109799
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1sc(nc1CC)C)CC2)C
• Canonical SMILES: CCc1nc(sc1CN1CCC2(CC1)OC(=O)N(C2)C)C
• InChI: InChI=1S/C15H23N3O2S/c1-4-12-13(21-11(2)16-12)9-18-7-5-15(6-8-18)10-17(3)14(19)20-15/h4-10H2,1-3H3
• InChIKey: DINUHZKIBWYWHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-3-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): -1.5304772
• LogD (pH = 7.4): 0.231237
• Log P: 1.286081
• 摩尔折射率: 82.5188 cm^3
• 极化性: 32.040344 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 1.87
• LOG S: -2.05
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 3