3-(2-ethylbutyl)-8-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 557756
• 分子式: C19H31N5O3
• 平均质量: 377.48114
• 单一同位素质量: 377.24268988
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)CCCn1ncnc1)CC2)CC(CC)CC
• Canonical SMILES: CCC(CN1CC2(OC1=O)CCN(CC2)C(=O)CCCn1cncn1)CC
• InChI: InChI=1S/C19H31N5O3/c1-3-16(4-2)12-23-13-19(27-18(23)26)7-10-22(11-8-19)17(25)6-5-9-24-15-20-14-21-24/h14-16H,3-13H2,1-2H3
• InChIKey: BKTVIOINDJMSIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-ethylbutyl)-8-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-(2-ethylbutyl)-8-[4-(1,2,4-triazol-1-yl)butanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-(2-ethylbutyl)-8-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-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): 1.1170835
• LogD (pH = 7.4): 1.1173258
• Log P: 1.1173289
• 摩尔折射率: 113.5028 cm^3
• 极化性: 39.262962 Å^3
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.89
• LOG S: -3.57
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 8