2-methyl-8-{[4-(5-methylfuran-2-yl)phenyl]methyl}-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 371251
• 分子式: C21H26N2O2
• 平均质量: 338.44334
• 单一同位素质量: 338.19942808
• SMILES: N1(C(=O)CC2(C1)CCN(Cc1ccc(c3oc(cc3)C)cc1)CC2)C
• Canonical SMILES: O=C1CC2(CN1C)CCN(CC2)Cc1ccc(cc1)c1ccc(o1)C
• InChI: InChI=1S/C21H26N2O2/c1-16-3-8-19(25-16)18-6-4-17(5-7-18)14-23-11-9-21(10-12-23)13-20(24)22(2)15-21/h3-8H,9-15H2,1-2H3
• InChIKey: CKJSVUGNQFVHJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-8-{[4-(5-methylfuran-2-yl)phenyl]methyl}-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-methyl-8-{[4-(5-methylfuran-2-yl)phenyl]methyl}-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-methyl-8-[4-(5-methyl-2-furyl)benzyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

Provided by Chembridge

• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 0
• Log P: 3.25
• LOG S: -4.44

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.9207004
• LogD (pH = 7.4): 0.68921345
• Log P: 2.2616506
• 摩尔折射率: 99.8386 cm^3
• 极化性: 39.61948 Å^3
• 极化表面积: 36.69 Å^2