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

• ChemBase编号: 621441
• 分子式: C18H22N4O3S
• 平均质量: 374.45728
• 单一同位素质量: 374.14126158
• SMILES: c1(CN2C(=O)CC3(C2)CCN(C(=O)c2ncsc2)CC3)c(onc1C)C
• Canonical SMILES: O=C(c1ncsc1)N1CCC2(CC1)CN(C(=O)C2)Cc1c(C)noc1C
• InChI: InChI=1S/C18H22N4O3S/c1-12-14(13(2)25-20-12)8-22-10-18(7-16(22)23)3-5-21(6-4-18)17(24)15-9-26-11-19-15/h9,11H,3-8,10H2,1-2H3
• InChIKey: GXJFPQZLBGGKDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(dimethyl-1,2-oxazol-4-yl)methyl]-8-(1,3-thiazole-4-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(dimethyl-1,2-oxazol-4-yl)methyl]-8-(1,3-thiazole-4-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-[(3,5-dimethyl-4-isoxazolyl)methyl]-8-(1,3-thiazol-4-ylcarbonyl)-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): 0.1757629
• LogD (pH = 7.4): 0.1758055
• Log P: 0.17580603
• 摩尔折射率: 98.1231 cm^3
• 极化性: 36.49721 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: 0.0
• LOG S: -3.24
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 3