8-[2-(4-methylphenoxymethyl)furan-3-carbonyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 823707
• 分子式: C21H24N2O4
• 平均质量: 368.42626
• 单一同位素质量: 368.17360726
• SMILES: c1(C(=O)N2CCC3(CC(=O)NC3)CC2)c(occ1)COc1ccc(cc1)C
• Canonical SMILES: O=C1NCC2(C1)CCN(CC2)C(=O)c1ccoc1COc1ccc(cc1)C
• InChI: InChI=1S/C21H24N2O4/c1-15-2-4-16(5-3-15)27-13-18-17(6-11-26-18)20(25)23-9-7-21(8-10-23)12-19(24)22-14-21/h2-6,11H,7-10,12-14H2,1H3,(H,22,24)
• InChIKey: MGDDGFAUYQRIBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(4-methylphenoxymethyl)furan-3-carbonyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-[2-(4-methylphenoxymethyl)furan-3-carbonyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-{2-[(4-methylphenoxy)methyl]-3-furoyl}-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 13.650041
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6280066
• LogD (pH = 7.4): 1.6280066
• Log P: 1.6280067
• 摩尔折射率: 101.1021 cm^3
• 极化性: 38.41046 Å^3
• 极化表面积: 71.78 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: 4
• 质子供体: 1
• Log P: 1.19
• LOG S: -2.9
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 4