2-{[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methyl}-2,8-diazaspiro[4.5]decane

• ChemBase编号: 832627
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: n1cnn(c1)Cc1c(ccc(c1)CN1CC2(CC1)CCNCC2)OC
• Canonical SMILES: COc1ccc(cc1Cn1cncn1)CN1CCC2(C1)CCNCC2
• InChI: InChI=1S/C19H27N5O/c1-25-18-3-2-16(10-17(18)12-24-15-21-14-22-24)11-23-9-6-19(13-23)4-7-20-8-5-19/h2-3,10,14-15,20H,4-9,11-13H2,1H3
• InChIKey: QZFOTCXGIZYKTF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.3061414
• LogD (pH = 7.4): -3.3692427
• Log P: 1.2316117
• 摩尔折射率: 111.3949 cm^3
• 极化性: 38.290863 Å^3
• 极化表面积: 55.21 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: 5
• 质子供体: 1
• Log P: 0.96
• LOG S: -1.5
• 极化表面积: 55.21 Å^2
• 可自由旋转的化学键: 5