7-{4-[(diethylamino)methyl]-5-ethylfuran-2-carbonyl}-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 560114
• 分子式: C19H29N3O4
• 平均质量: 363.45126
• 单一同位素质量: 363.21580642
• SMILES: c1(C(=O)N2CC3(OC(=O)NC3)CCC2)oc(c(c1)CN(CC)CC)CC
• Canonical SMILES: CCN(Cc1cc(oc1CC)C(=O)N1CCCC2(C1)CNC(=O)O2)CC
• InChI: InChI=1S/C19H29N3O4/c1-4-15-14(11-21(5-2)6-3)10-16(25-15)17(23)22-9-7-8-19(13-22)12-20-18(24)26-19/h10H,4-9,11-13H2,1-3H3,(H,20,24)
• InChIKey: ALLCNFPUAKZFHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{4-[(diethylamino)methyl]-5-ethylfuran-2-carbonyl}-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 7-{4-[(diethylamino)methyl]-5-ethylfuran-2-carbonyl}-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 7-{4-[(diethylamino)methyl]-5-ethyl-2-furoyl}-1-oxa-3,7-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 12.335424
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0678
• LogD (pH = 7.4): 0.7063239
• Log P: 1.5675435
• 摩尔折射率: 99.1833 cm^3
• 极化性: 37.750122 Å^3
• 极化表面积: 75.02 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: 1
• Log P: 2.36
• LOG S: -3.87
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 6