7-[(2,2-difluoro-2H-1,3-benzodioxol-5-yl)methyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 600007
• 分子式: C15H16F2N2O4
• 平均质量: 326.2953464
• 单一同位素质量: 326.10781344
• SMILES: C1(Oc2c(O1)ccc(c2)CN1CC2(OC(=O)NC2)CCC1)(F)F
• Canonical SMILES: O=C1NCC2(O1)CCCN(C2)Cc1ccc2c(c1)OC(O2)(F)F
• InChI: InChI=1S/C15H16F2N2O4/c16-15(17)21-11-3-2-10(6-12(11)22-15)7-19-5-1-4-14(9-19)8-18-13(20)23-14/h2-3,6H,1,4-5,7-9H2,(H,18,20)
• InChIKey: WBFHNMBAPHPHRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2,2-difluoro-2H-1,3-benzodioxol-5-yl)methyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 7-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 7-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 12.526015
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5481617
• LogD (pH = 7.4): 2.270162
• Log P: 2.7895827
• 摩尔折射率: 72.5865 cm^3
• 极化性: 29.138283 Å^3
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.05
• LOG S: -3.18
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 2