8-(2,5-dimethylfuran-3-carbonyl)-3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 401365
• 分子式: C20H31N3O5
• 平均质量: 393.47724
• 单一同位素质量: 393.22637111
• SMILES: c1(C(=O)N2CCC3(OC(=O)N(C3)CCN(CCOC)C)CC2)c(oc(c1)C)C
• Canonical SMILES: COCCN(CCN1CC2(OC1=O)CCN(CC2)C(=O)c1cc(oc1C)C)C
• InChI: InChI=1S/C20H31N3O5/c1-15-13-17(16(2)27-15)18(24)22-7-5-20(6-8-22)14-23(19(25)28-20)10-9-21(3)11-12-26-4/h13H,5-12,14H2,1-4H3
• InChIKey: JBHGDYXDNMCZBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2,5-dimethylfuran-3-carbonyl)-3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-(2,5-dimethylfuran-3-carbonyl)-3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-(2,5-dimethyl-3-furoyl)-3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.1503208
• LogD (pH = 7.4): -0.3784268
• Log P: 0.4075108
• 摩尔折射率: 106.0717 cm^3
• 极化性: 40.237595 Å^3
• 极化表面积: 75.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.73
• LOG S: -2.69
• 极化表面积: 75.46 Å^2
• 可自由旋转的化学键: 7