1-(furan-2-yl)-2-(3-{3-[methyl(2-methylpropyl)amino]propyl}-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)ethane-1,2-dione

• ChemBase编号: 606241
• 分子式: C21H31N3O5
• 平均质量: 405.48794
• 单一同位素质量: 405.22637111
• SMILES: C(=O)(C(=O)N1CCC2(OC(=O)N(C2)CCCN(CC(C)C)C)CC1)c1occc1
• Canonical SMILES: CC(CN(CCCN1CC2(OC1=O)CCN(CC2)C(=O)C(=O)c1ccco1)C)C
• InChI: InChI=1S/C21H31N3O5/c1-16(2)14-22(3)9-5-10-24-15-21(29-20(24)27)7-11-23(12-8-21)19(26)18(25)17-6-4-13-28-17/h4,6,13,16H,5,7-12,14-15H2,1-3H3
• InChIKey: UJOOTADNZJRDIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-yl)-2-(3-{3-[methyl(2-methylpropyl)amino]propyl}-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)ethane-1,2-dione
• IUPAC传统名: 1-(furan-2-yl)-2-(3-{3-[methyl(2-methylpropyl)amino]propyl}-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)ethane-1,2-dione
• 别名: 8-[2-furyl(oxo)acetyl]-3-{3-[isobutyl(methyl)amino]propyl}-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): -2.324666
• LogD (pH = 7.4): -1.4517
• Log P: 1.1392864
• 摩尔折射率: 108.1574 cm^3
• 极化性: 41.793697 Å^3
• 极化表面积: 83.3 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.18
• LOG S: -3.16
• 极化表面积: 83.3 Å^2
• 可自由旋转的化学键: 8