1-[7-(cyclobutylmethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-2-(furan-2-yl)ethane-1,2-dione

• ChemBase编号: 389190
• 分子式: C19H24N2O4
• 平均质量: 344.40486
• 单一同位素质量: 344.17360726
• SMILES: C12(C(=O)N(CC3CCC3)CCC2)CN(C(=O)C(=O)c2occc2)CC1
• Canonical SMILES: O=C(C(=O)c1ccco1)N1CCC2(C1)CCCN(C2=O)CC1CCC1
• InChI: InChI=1S/C19H24N2O4/c22-16(15-6-2-11-25-15)17(23)21-10-8-19(13-21)7-3-9-20(18(19)24)12-14-4-1-5-14/h2,6,11,14H,1,3-5,7-10,12-13H2
• InChIKey: VOLJGGKEYGYLFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(cyclobutylmethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-2-(furan-2-yl)ethane-1,2-dione
• IUPAC传统名: 1-[7-(cyclobutylmethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-2-(furan-2-yl)ethane-1,2-dione
• 别名: 7-(cyclobutylmethyl)-2-[2-furyl(oxo)acetyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3681973
• LogD (pH = 7.4): 1.3681986
• Log P: 1.3681986
• 摩尔折射率: 91.4181 cm^3
• 极化性: 35.15726 Å^3
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.69
• LOG S: -2.3
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 4