N-[(2,6-difluoro-3-methoxyphenyl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine

• ChemBase编号: 728107
• 分子式: C17H23F2NO3
• 平均质量: 327.3662264
• 单一同位素质量: 327.16460004
• SMILES: c1(c(c(ccc1F)OC)F)CNC1CC2(OCC1)CCOCC2
• Canonical SMILES: COc1ccc(c(c1F)CNC1CCOC2(C1)CCOCC2)F
• InChI: InChI=1S/C17H23F2NO3/c1-21-15-3-2-14(18)13(16(15)19)11-20-12-4-7-23-17(10-12)5-8-22-9-6-17/h2-3,12,20H,4-11H2,1H3
• InChIKey: PYZBGRLUVMBNRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,6-difluoro-3-methoxyphenyl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine
• IUPAC传统名: N-[(2,6-difluoro-3-methoxyphenyl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine
• 别名: (2,6-difluoro-3-methoxybenzyl)1,9-dioxaspiro[5.5]undec-4-ylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2784095
• LogD (pH = 7.4): 0.40376282
• Log P: 1.5054681
• 摩尔折射率: 83.0426 cm^3
• 极化性: 32.116333 Å^3
• 极化表面积: 39.72 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: 4
• 质子供体: 1
• Log P: 2.11
• LOG S: -3.16
• 极化表面积: 39.72 Å^2
• 可自由旋转的化学键: 4