2-[(dimethyl-1,2-oxazol-4-yl)methyl]-8-[(5-methylfuran-2-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 454231
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: c1(CN2C(=O)CC3(C2)CCN(Cc2oc(cc2)C)CC3)c(onc1C)C
• Canonical SMILES: Cc1ccc(o1)CN1CCC2(CC1)CN(C(=O)C2)Cc1c(C)noc1C
• InChI: InChI=1S/C20H27N3O3/c1-14-4-5-17(25-14)11-22-8-6-20(7-9-22)10-19(24)23(13-20)12-18-15(2)21-26-16(18)3/h4-5H,6-13H2,1-3H3
• InChIKey: FFMZIUAHGHHLRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(dimethyl-1,2-oxazol-4-yl)methyl]-8-[(5-methylfuran-2-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(dimethyl-1,2-oxazol-4-yl)methyl]-8-[(5-methylfuran-2-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-[(3,5-dimethylisoxazol-4-yl)methyl]-8-[(5-methyl-2-furyl)methyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.8581372
• LogD (pH = 7.4): -0.11057315
• Log P: 1.0343752
• 摩尔折射率: 100.4982 cm^3
• 极化性: 37.76906 Å^3
• 极化表面积: 62.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.78
• LOG S: -3.33
• 极化表面积: 62.72 Å^2
• 可自由旋转的化学键: 4