8-[(2,2-difluoro-2H-1,3-benzodioxol-5-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 677556
• 分子式: C16H18F2N2O3
• 平均质量: 324.3225264
• 单一同位素质量: 324.12854889
• SMILES: C1(Oc2c(O1)ccc(c2)CN1CCC2(CC(=O)NC2)CC1)(F)F
• Canonical SMILES: O=C1NCC2(C1)CCN(CC2)Cc1ccc2c(c1)OC(O2)(F)F
• InChI: InChI=1S/C16H18F2N2O3/c17-16(18)22-12-2-1-11(7-13(12)23-16)9-20-5-3-15(4-6-20)8-14(21)19-10-15/h1-2,7H,3-6,8-10H2,(H,19,21)
• InChIKey: DVNSBEFCBJDEPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2,2-difluoro-2H-1,3-benzodioxol-5-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 14.12545
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.49528304
• LogD (pH = 7.4): 1.2788448
• Log P: 2.146919
• 摩尔折射率: 76.1019 cm^3
• 极化性: 30.19429 Å^3
• 极化表面积: 50.8 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: 4
• 质子供体: 1
• Log P: 1.78
• LOG S: -3.08
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 2