7-{[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methyl}-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 491803
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: C1(=O)OC2(CN(Cc3cc(Cn4ncnc4)c(cc3)OC)CCC2)CN1
• Canonical SMILES: COc1ccc(cc1Cn1cncn1)CN1CCCC2(C1)CNC(=O)O2
• InChI: InChI=1S/C18H23N5O3/c1-25-16-4-3-14(7-15(16)9-23-13-19-12-21-23)8-22-6-2-5-18(11-22)10-20-17(24)26-18/h3-4,7,12-13H,2,5-6,8-11H2,1H3,(H,20,24)
• InChIKey: DFGISKGKECFQDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methyl}-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 7-{[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl}-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 7-[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)benzyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 12.835502
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2056438
• LogD (pH = 7.4): 0.527732
• Log P: 1.081747
• 摩尔折射率: 107.903 cm^3
• 极化性: 36.86112 Å^3
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.76
• LOG S: -1.45
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 5