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

• ChemBase编号: 828088
• 分子式: C20H30N4O4
• 平均质量: 390.4766
• 单一同位素质量: 390.22670546
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)c1occc1)CC2)CCN1CC(CC1)N(C)C
• Canonical SMILES: CN(C1CCN(C1)CCN1CC2(OC1=O)CCN(CC2)C(=O)c1ccco1)C
• InChI: InChI=1S/C20H30N4O4/c1-21(2)16-5-8-22(14-16)11-12-24-15-20(28-19(24)26)6-9-23(10-7-20)18(25)17-4-3-13-27-17/h3-4,13,16H,5-12,14-15H2,1-2H3
• InChIKey: QFDAFUHZMNWRTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[3-(dimethylamino)pyrrolidin-1-yl]ethyl}-8-(furan-2-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-{2-[3-(dimethylamino)pyrrolidin-1-yl]ethyl}-8-(furan-2-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-{2-[3-(dimethylamino)pyrrolidin-1-yl]ethyl}-8-(2-furoyl)-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): -3.5077164
• LogD (pH = 7.4): -2.1458385
• Log P: -0.057788834
• 摩尔折射率: 105.192 cm^3
• 极化性: 40.47379 Å^3
• 极化表面积: 69.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.71
• LOG S: -2.65
• 极化表面积: 69.47 Å^2
• 可自由旋转的化学键: 5