N-[2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]-1,9-dioxaspiro[5.5]undecan-4-amine

• ChemBase编号: 640048
• 分子式: C20H26F2N2O2
• 平均质量: 364.4294464
• 单一同位素质量: 364.19623452
• SMILES: [nH]1c2c(c(c1C)CCNC1CC3(OCC1)CCOCC3)cc(cc2F)F
• Canonical SMILES: Fc1cc(F)c2c(c1)c(CCNC1CCOC3(C1)CCOCC3)c([nH]2)C
• InChI: InChI=1S/C20H26F2N2O2/c1-13-16(17-10-14(21)11-18(22)19(17)24-13)2-6-23-15-3-7-26-20(12-15)4-8-25-9-5-20/h10-11,15,23-24H,2-9,12H2,1H3
• InChIKey: PRHXAMDMSOMNDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]-1,9-dioxaspiro[5.5]undecan-4-amine
• IUPAC传统名: N-[2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]-1,9-dioxaspiro[5.5]undecan-4-amine
• 别名: N-[2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]-1,9-dioxaspiro[5.5]undecan-4-amine

理论计算性质

JChem

• Acid pKa: 15.6390705
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.98369277
• LogD (pH = 7.4): -0.5915957
• Log P: 2.250124
• 摩尔折射率: 97.5706 cm^3
• 极化性: 38.249573 Å^3
• 极化表面积: 46.28 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: 3
• 质子供体: 2
• Log P: 2.72
• LOG S: -4.0
• 极化表面积: 46.28 Å^2
• 可自由旋转的化学键: 4