{9-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-(furan-3-ylmethyl)-3,9-diazaspiro[5.5]undecan-1-yl}methanol

• ChemBase编号: 638232
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: c1(c(onc1C)C)CN1CCC2(C(CN(Cc3cocc3)CC2)CO)CC1
• Canonical SMILES: OCC1CN(CCC21CCN(CC2)Cc1c(C)noc1C)Cc1ccoc1
• InChI: InChI=1S/C21H31N3O3/c1-16-20(17(2)27-22-16)13-23-7-4-21(5-8-23)6-9-24(12-19(21)14-25)11-18-3-10-26-15-18/h3,10,15,19,25H,4-9,11-14H2,1-2H3
• InChIKey: KPSFSIFBYQLSHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {9-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-(furan-3-ylmethyl)-3,9-diazaspiro[5.5]undecan-1-yl}methanol
• IUPAC传统名: {9-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-(furan-3-ylmethyl)-3,9-diazaspiro[5.5]undecan-1-yl}methanol
• 别名: [9-[(3,5-dimethylisoxazol-4-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: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.75347
• LogD (pH = 7.4): -1.3768775
• Log P: 1.1252251
• 摩尔折射率: 106.902 cm^3
• 极化性: 40.608204 Å^3
• 极化表面积: 65.88 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: 0.93
• LOG S: -1.71
• 极化表面积: 65.88 Å^2
• 可自由旋转的化学键: 5