7-(cyclohexylmethyl)-2-[(5-methylfuran-2-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 705893
• 分子式: C21H32N2O2
• 平均质量: 344.49098
• 单一同位素质量: 344.24637827
• SMILES: C12(C(=O)N(CC3CCCCC3)CCC2)CN(Cc2oc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(o1)CN1CCC2(C1)CCCN(C2=O)CC1CCCCC1
• InChI: InChI=1S/C21H32N2O2/c1-17-8-9-19(25-17)15-22-13-11-21(16-22)10-5-12-23(20(21)24)14-18-6-3-2-4-7-18/h8-9,18H,2-7,10-16H2,1H3
• InChIKey: PMZYDFPJGWMWHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclohexylmethyl)-2-[(5-methylfuran-2-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclohexylmethyl)-2-[(5-methylfuran-2-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclohexylmethyl)-2-[(5-methyl-2-furyl)methyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.081493534
• LogD (pH = 7.4): 1.3528996
• Log P: 3.2406428
• 摩尔折射率: 100.4992 cm^3
• 极化性: 38.967567 Å^3
• 极化表面积: 36.69 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: 3
• 质子供体: 0
• Log P: 4.18
• LOG S: -3.34
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 4