9-{[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methyl}-1-oxa-9-azaspiro[5.5]undecan-5-ol

• ChemBase编号: 501171
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: n1cnn(c1)Cc1c(ccc(c1)CN1CCC2(CC1)OCCCC2O)OC
• Canonical SMILES: COc1ccc(cc1Cn1cncn1)CN1CCC2(CC1)OCCCC2O
• InChI: InChI=1S/C20H28N4O3/c1-26-18-5-4-16(11-17(18)13-24-15-21-14-22-24)12-23-8-6-20(7-9-23)19(25)3-2-10-27-20/h4-5,11,14-15,19,25H,2-3,6-10,12-13H2,1H3
• InChIKey: KKQGLVMCBQKOFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-{[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methyl}-1-oxa-9-azaspiro[5.5]undecan-5-ol
• IUPAC传统名: 9-{[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl}-1-oxa-9-azaspiro[5.5]undecan-5-ol
• 别名: 9-[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)benzyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol

理论计算性质

Provided by Chembridge

• LOG S: -2.81
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 1
• Log P: 2.23

JChem

• 摩尔折射率: 115.6226 cm^3
• 极化性: 39.929256 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
• Acid pKa: 13.986284
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.823853
• LogD (pH = 7.4): -0.051266655
• Log P: 0.8832022