2-(5-chlorofuran-2-carbonyl)-7-(cyclobutylmethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 818392
• 分子式: C18H23ClN2O3
• 平均质量: 350.83982
• 单一同位素质量: 350.13972029
• SMILES: C12(C(=O)N(CC3CCC3)CCC2)CN(C(=O)c2oc(cc2)Cl)CC1
• Canonical SMILES: Clc1ccc(o1)C(=O)N1CCC2(C1)CCCN(C2=O)CC1CCC1
• InChI: InChI=1S/C18H23ClN2O3/c19-15-6-5-14(24-15)16(22)21-10-8-18(12-21)7-2-9-20(17(18)23)11-13-3-1-4-13/h5-6,13H,1-4,7-12H2
• InChIKey: YUZOKLYHKRWFJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-chlorofuran-2-carbonyl)-7-(cyclobutylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(5-chlorofuran-2-carbonyl)-7-(cyclobutylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-(5-chloro-2-furoyl)-7-(cyclobutylmethyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.8275939
• LogD (pH = 7.4): 1.8275952
• Log P: 1.8275952
• 摩尔折射率: 91.2825 cm^3
• 极化性: 35.025547 Å^3
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.88
• LOG S: -4.22
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 3