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

• ChemBase编号: 364914
• 分子式: C19H26N4O2S
• 平均质量: 374.50034
• 单一同位素质量: 374.17764709
• SMILES: c1(CN2C(=O)CC3(C2)CCN(Cc2c(ncs2)C)CC3)c(onc1C)C
• Canonical SMILES: O=C1CC2(CN1Cc1c(C)onc1C)CCN(CC2)Cc1scnc1C
• InChI: InChI=1S/C19H26N4O2S/c1-13-16(15(3)25-21-13)9-23-11-19(8-18(23)24)4-6-22(7-5-19)10-17-14(2)20-12-26-17/h12H,4-11H2,1-3H3
• InChIKey: LOFZTICMGKCXKN-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-thiazol-5-yl)methyl]-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-thiazol-5-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-[(3,5-dimethylisoxazol-4-yl)methyl]-8-[(4-methyl-1,3-thiazol-5-yl)methyl]-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): -2.1644065
• LogD (pH = 7.4): -0.4104143
• Log P: 0.69716966
• 摩尔折射率: 102.5416 cm^3
• 极化性: 38.692413 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.84
• LOG S: -2.65
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4