8-{[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methyl}-1-oxa-8-azaspiro[4.5]decan-3-ol

• ChemBase编号: 525084
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: n1cnn(c1)Cc1c(ccc(c1)CN1CCC2(OCC(C2)O)CC1)OC
• Canonical SMILES: COc1ccc(cc1Cn1cncn1)CN1CCC2(CC1)OCC(C2)O
• InChI: InChI=1S/C19H26N4O3/c1-25-18-3-2-15(8-16(18)11-23-14-20-13-21-23)10-22-6-4-19(5-7-22)9-17(24)12-26-19/h2-3,8,13-14,17,24H,4-7,9-12H2,1H3
• InChIKey: HWSYRQOOMMCYDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methyl}-1-oxa-8-azaspiro[4.5]decan-3-ol
• IUPAC传统名: 8-{[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl}-1-oxa-8-azaspiro[4.5]decan-3-ol
• 别名: 8-[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)benzyl]-1-oxa-8-azaspiro[4.5]decan-3-ol

理论计算性质

JChem

• Acid pKa: 14.372929
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.462157
• LogD (pH = 7.4): -0.7020084
• Log P: 0.3658395
• 摩尔折射率: 110.978 cm^3
• 极化性: 38.091667 Å^3
• 极化表面积: 72.64 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: 1.72
• LOG S: -2.27
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 5