2-[(dimethyl-1,2-oxazol-4-yl)methyl]-8-(4-methyl-1,3-thiazole-5-carbonyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 709304
• 分子式: C19H24N4O3S
• 平均质量: 388.48386
• 单一同位素质量: 388.15691165
• SMILES: c1(C(=O)N2CCC3(CN(Cc4c(onc4C)C)C(=O)C3)CC2)c(ncs1)C
• Canonical SMILES: O=C1CC2(CN1Cc1c(C)onc1C)CCN(CC2)C(=O)c1scnc1C
• InChI: InChI=1S/C19H24N4O3S/c1-12-15(14(3)26-21-12)9-23-10-19(8-16(23)24)4-6-22(7-5-19)18(25)17-13(2)20-11-27-17/h11H,4-10H2,1-3H3
• InChIKey: QHKDRDZGDIITEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(dimethyl-1,2-oxazol-4-yl)methyl]-8-(4-methyl-1,3-thiazole-5-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(dimethyl-1,2-oxazol-4-yl)methyl]-8-(4-methyl-1,3-thiazole-5-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-[(3,5-dimethyl-4-isoxazolyl)methyl]-8-[(4-methyl-1,3-thiazol-5-yl)carbonyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.05370851
• LogD (pH = 7.4): 0.05376458
• Log P: 0.053765297
• 摩尔折射率: 102.8707 cm^3
• 极化性: 38.248768 Å^3
• 极化表面积: 79.54 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: -0.48
• LOG S: -2.93
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 3