2-[5-({3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl}methyl)furan-2-yl]benzonitrile

• ChemBase编号: 368884
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1oc(cc1)c1c(C#N)cccc1)CC2)C
• Canonical SMILES: N#Cc1ccccc1c1ccc(o1)CN1CCC2(CC1)OC(=O)N(C2)C
• InChI: InChI=1S/C20H21N3O3/c1-22-14-20(26-19(22)24)8-10-23(11-9-20)13-16-6-7-18(25-16)17-5-3-2-4-15(17)12-21/h2-7H,8-11,13-14H2,1H3
• InChIKey: RUXWGSNFAFULOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-({3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl}methyl)furan-2-yl]benzonitrile
• IUPAC传统名: 2-[5-({3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl}methyl)furan-2-yl]benzonitrile
• 别名: 2-{5-[(3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]dec-8-yl)methyl]-2-furyl}benzonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.7301871
• LogD (pH = 7.4): 1.0388733
• Log P: 2.0234473
• 摩尔折射率: 96.9934 cm^3
• 极化性: 38.518585 Å^3
• 极化表面积: 69.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.32
• LOG S: -3.0
• 极化表面积: 69.71 Å^2
• 可自由旋转的化学键: 3