2-[(5-methylfuran-2-yl)methyl]-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 733156
• 分子式: C22H28N2O2
• 平均质量: 352.46992
• 单一同位素质量: 352.21507815
• SMILES: C12(C(=O)N(Cc3cc(ccc3)C)CCC2)CN(Cc2oc(cc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)CN1CCCC2(C1=O)CCN(C2)Cc1ccc(o1)C
• InChI: InChI=1S/C22H28N2O2/c1-17-5-3-6-19(13-17)14-24-11-4-9-22(21(24)25)10-12-23(16-22)15-20-8-7-18(2)26-20/h3,5-8,13H,4,9-12,14-16H2,1-2H3
• InChIKey: RFDMDYAKANBURM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-methylfuran-2-yl)methyl]-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[(5-methylfuran-2-yl)methyl]-7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(3-methylbenzyl)-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): 0.036118038
• LogD (pH = 7.4): 1.4591829
• Log P: 3.364254
• 摩尔折射率: 104.408 cm^3
• 极化性: 40.00632 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: 3.77
• LOG S: -3.53
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 4