{9-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-3-(furan-3-ylmethyl)-3,9-diazaspiro[5.5]undecan-1-yl}methanol

• ChemBase编号: 541299
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: c1(ncnn1CC)CN1CCC2(C(CN(Cc3cocc3)CC2)CO)CC1
• Canonical SMILES: OCC1CN(CCC21CCN(CC2)Cc1ncnn1CC)Cc1cocc1
• InChI: InChI=1S/C20H31N5O2/c1-2-25-19(21-16-22-25)13-23-7-4-20(5-8-23)6-9-24(12-18(20)14-26)11-17-3-10-27-15-17/h3,10,15-16,18,26H,2,4-9,11-14H2,1H3
• InChIKey: CVACRYHLHJIZQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {9-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-3-(furan-3-ylmethyl)-3,9-diazaspiro[5.5]undecan-1-yl}methanol
• IUPAC传统名: {9-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-3-(furan-3-ylmethyl)-3,9-diazaspiro[5.5]undecan-1-yl}methanol
• 别名: [9-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-3-(3-furylmethyl)-3,9-diazaspiro[5.5]undec-1-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.413727
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.3509617
• LogD (pH = 7.4): -1.0887253
• Log P: 0.601063
• 摩尔折射率: 117.8719 cm^3
• 极化性: 40.630566 Å^3
• 极化表面积: 70.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.56
• LOG S: -1.39
• 极化表面积: 70.56 Å^2
• 可自由旋转的化学键: 6