8-(4-methyl-1,3-thiazole-5-carbonyl)-2-(oxolan-2-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 613922
• 分子式: C18H25N3O3S
• 平均质量: 363.4744
• 单一同位素质量: 363.16166268
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)C3)CC3OCCC3)CC2)c(ncs1)C
• Canonical SMILES: O=C1CC2(CN1CC1CCCO1)CCN(CC2)C(=O)c1scnc1C
• InChI: InChI=1S/C18H25N3O3S/c1-13-16(25-12-19-13)17(23)20-6-4-18(5-7-20)9-15(22)21(11-18)10-14-3-2-8-24-14/h12,14H,2-11H2,1H3
• InChIKey: RUNJPDKFVLRDAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(4-methyl-1,3-thiazole-5-carbonyl)-2-(oxolan-2-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-(4-methyl-1,3-thiazole-5-carbonyl)-2-(oxolan-2-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[(4-methyl-1,3-thiazol-5-yl)carbonyl]-2-(tetrahydro-2-furanylmethyl)-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): 0.052389856
• LogD (pH = 7.4): 0.052404135
• Log P: 0.052404318
• 摩尔折射率: 95.3296 cm^3
• 极化性: 36.450787 Å^3
• 极化表面积: 62.74 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: -0.9
• LOG S: -2.39
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 3