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

• ChemBase编号: 831121
• 分子式: C18H25N5O2S
• 平均质量: 375.4884
• 单一同位素质量: 375.17289607
• SMILES: c1(CN2C(=O)CC3(C2)CCN(Cc2c(nns2)C)CC3)c(onc1C)C
• Canonical SMILES: O=C1CC2(CN1Cc1c(C)onc1C)CCN(CC2)Cc1snnc1C
• InChI: InChI=1S/C18H25N5O2S/c1-12-15(14(3)25-20-12)9-23-11-18(8-17(23)24)4-6-22(7-5-18)10-16-13(2)19-21-26-16/h4-11H2,1-3H3
• InChIKey: OOQPFZRYEPVVSU-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-1,2,3-thiadiazol-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-1,2,3-thiadiazol-5-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-[(3,5-dimethyl-4-isoxazolyl)methyl]-8-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.5090346
• LogD (pH = 7.4): 0.18226017
• Log P: 0.6271145
• 摩尔折射率: 101.6312 cm^3
• 极化性: 37.8777 Å^3
• 极化表面积: 75.36 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: 6
• 质子供体: 0
• Log P: 1.19
• LOG S: -2.95
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 4