3-(2-phenoxyethyl)-8-[2-(1H-1,2,4-triazol-1-ylmethyl)propanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 738894
• 分子式: C21H27N5O4
• 平均质量: 413.47018
• 单一同位素质量: 413.20630437
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)C(Cn1ncnc1)C)CC2)CCOc1ccccc1
• Canonical SMILES: O=C1OC2(CN1CCOc1ccccc1)CCN(CC2)C(=O)C(Cn1cncn1)C
• InChI: InChI=1S/C21H27N5O4/c1-17(13-26-16-22-15-23-26)19(27)24-9-7-21(8-10-24)14-25(20(28)30-21)11-12-29-18-5-3-2-4-6-18/h2-6,15-17H,7-14H2,1H3
• InChIKey: RKLWVBBEEIJEQV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8820212
• LogD (pH = 7.4): 0.88226
• Log P: 0.88226306
• 摩尔折射率: 120.9283 cm^3
• 极化性: 42.179043 Å^3
• 极化表面积: 89.79 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.46
• LOG S: -3.46
• 极化表面积: 89.79 Å^2
• 可自由旋转的化学键: 7