7-{4-[(diethylamino)methyl]-5-ethylfuran-2-carbonyl}-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

• ChemBase编号: 678838
• 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)N(C3)C)CC2)oc(c(c1)CN(CC)CC)CC
• Canonical SMILES: CCN(Cc1cc(oc1CC)C(=O)N1CCC2(C1)OC(=O)N(C2)C)CC
• InChI: InChI=1S/C19H29N3O4/c1-5-15-14(11-21(6-2)7-3)10-16(25-15)17(23)22-9-8-19(13-22)12-20(4)18(24)26-19/h10H,5-9,11-13H2,1-4H3
• InChIKey: AYLYKAMTVALXQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{4-[(diethylamino)methyl]-5-ethylfuran-2-carbonyl}-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• IUPAC传统名: 7-{4-[(diethylamino)methyl]-5-ethylfuran-2-carbonyl}-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• 别名: 7-{4-[(diethylamino)methyl]-5-ethyl-2-furoyl}-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.3614795
• LogD (pH = 7.4): 0.4126533
• Log P: 1.2738569
• 摩尔折射率: 99.4354 cm^3
• 极化性: 37.750122 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: 1.74
• LOG S: -3.34
• 极化表面积: 66.23 Å^2
• 可自由旋转的化学键: 6