8-[2-chloro-4-(4H-1,2,4-triazol-4-yl)benzoyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 643915
• 分子式: C17H18ClN5O3
• 平均质量: 375.80952
• 单一同位素质量: 375.10981714
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)c1c(cc(n3cnnc3)cc1)Cl)CC2)C
• Canonical SMILES: O=C1OC2(CN1C)CCN(CC2)C(=O)c1ccc(cc1Cl)n1cnnc1
• InChI: InChI=1S/C17H18ClN5O3/c1-21-9-17(26-16(21)25)4-6-22(7-5-17)15(24)13-3-2-12(8-14(13)18)23-10-19-20-11-23/h2-3,8,10-11H,4-7,9H2,1H3
• InChIKey: MFRYKEKDVWVNAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-chloro-4-(4H-1,2,4-triazol-4-yl)benzoyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[2-chloro-4-(1,2,4-triazol-4-yl)benzoyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[2-chloro-4-(4H-1,2,4-triazol-4-yl)benzoyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.3030953
• LogD (pH = 7.4): 0.30322942
• Log P: 0.30323112
• 摩尔折射率: 107.1657 cm^3
• 极化性: 36.526146 Å^3
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.89
• LOG S: -2.7
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 2