8-{5-[(dimethylamino)methyl]furan-2-carbonyl}-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 596455
• 分子式: C20H31N3O4
• 平均质量: 377.47784
• 单一同位素质量: 377.23145649
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)c1oc(cc1)CN(C)C)CC2)C(CCC)C
• Canonical SMILES: CCCC(N1CC2(OC1=O)CCN(CC2)C(=O)c1ccc(o1)CN(C)C)C
• InChI: InChI=1S/C20H31N3O4/c1-5-6-15(2)23-14-20(27-19(23)25)9-11-22(12-10-20)18(24)17-8-7-16(26-17)13-21(3)4/h7-8,15H,5-6,9-14H2,1-4H3
• InChIKey: GQWMRAATUPLLFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{5-[(dimethylamino)methyl]furan-2-carbonyl}-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-{5-[(dimethylamino)methyl]furan-2-carbonyl}-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-{5-[(dimethylamino)methyl]-2-furoyl}-3-(1-methylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.49385735
• LogD (pH = 7.4): 1.1678813
• Log P: 1.5585922
• 摩尔折射率: 103.2998 cm^3
• 极化性: 39.658844 Å^3
• 极化表面积: 66.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.35
• LOG S: -3.96
• 极化表面积: 66.23 Å^2
• 可自由旋转的化学键: 6