8-[(2,2-difluoro-2H-1,3-benzodioxol-4-yl)methyl]-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 655775
• 分子式: C17H20F2N2O4
• 平均质量: 354.3485064
• 单一同位素质量: 354.13911357
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1c3OC(Oc3ccc1)(F)F)CCC2)C
• Canonical SMILES: CN1CC2(OC1=O)CCCN(CC2)Cc1cccc2c1OC(O2)(F)F
• InChI: InChI=1S/C17H20F2N2O4/c1-20-11-16(25-15(20)22)6-3-8-21(9-7-16)10-12-4-2-5-13-14(12)24-17(18,19)23-13/h2,4-5H,3,6-11H2,1H3
• InChIKey: NFAUVFNBRIMVPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2,2-difluoro-2H-1,3-benzodioxol-4-yl)methyl]-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 8-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 8-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.88202727
• LogD (pH = 7.4): 2.5902522
• Log P: 3.0732186
• 摩尔折射率: 82.3486 cm^3
• 极化性: 32.76793 Å^3
• 极化表面积: 51.24 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: 0
• Log P: 3.2
• LOG S: -3.51
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 2