1-(4-{[2-(furan-2-yl)phenyl]methyl}-1,8-dioxa-4,11-diazaspiro[5.6]dodecan-11-yl)propan-1-one

• ChemBase编号: 393462
• 分子式: C22H28N2O4
• 平均质量: 384.46872
• 单一同位素质量: 384.20490739
• SMILES: C12(CN(C(=O)CC)CCOC2)OCCN(Cc2c(c3occc3)cccc2)C1
• Canonical SMILES: CCC(=O)N1CCOCC2(C1)OCCN(C2)Cc1ccccc1c1ccco1
• InChI: InChI=1S/C22H28N2O4/c1-2-21(25)24-10-12-26-17-22(16-24)15-23(9-13-28-22)14-18-6-3-4-7-19(18)20-8-5-11-27-20/h3-8,11H,2,9-10,12-17H2,1H3
• InChIKey: UIDANMCFTJHWQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[2-(furan-2-yl)phenyl]methyl}-1,8-dioxa-4,11-diazaspiro[5.6]dodecan-11-yl)propan-1-one
• IUPAC传统名: 1-(4-{[2-(furan-2-yl)phenyl]methyl}-1,8-dioxa-4,11-diazaspiro[5.6]dodecan-11-yl)propan-1-one
• 别名: 4-[2-(2-furyl)benzyl]-11-propionyl-1,8-dioxa-4,11-diazaspiro[5.6]dodecane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.44998077
• LogD (pH = 7.4): 1.916811
• Log P: 2.1147242
• 摩尔折射率: 106.7538 cm^3
• 极化性: 42.899876 Å^3
• 极化表面积: 55.15 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: 5
• 质子供体: 0
• Log P: 4.11
• LOG S: -5.51
• 极化表面积: 55.15 Å^2
• 可自由旋转的化学键: 4