ethyl 2-{9-[(2-fluorophenyl)methyl]-1-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl}acetate

• ChemBase编号: 788060
• 分子式: C21H31FN2O3
• 平均质量: 378.4808432
• 单一同位素质量: 378.23187108
• SMILES: N1(CC(C2(CC1)CCN(Cc1c(F)cccc1)CC2)CO)CC(=O)OCC
• Canonical SMILES: CCOC(=O)CN1CCC2(C(C1)CO)CCN(CC2)Cc1ccccc1F
• InChI: InChI=1S/C21H31FN2O3/c1-2-27-20(26)15-24-12-9-21(18(14-24)16-25)7-10-23(11-8-21)13-17-5-3-4-6-19(17)22/h3-6,18,25H,2,7-16H2,1H3
• InChIKey: SSKLZEHGBZQGKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{9-[(2-fluorophenyl)methyl]-1-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl}acetate
• IUPAC传统名: ethyl 2-{9-[(2-fluorophenyl)methyl]-1-(hydroxymethyl)-3,9-diazaspiro[5.5]undecan-3-yl}acetate
• 别名: ethyl [9-(2-fluorobenzyl)-1-(hydroxymethyl)-3,9-diazaspiro[5.5]undec-3-yl]acetate

理论计算性质

JChem

• Acid pKa: 15.413723
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.779746
• LogD (pH = 7.4): 0.41412133
• Log P: 1.6884168
• 摩尔折射率: 104.4115 cm^3
• 极化性: 40.592052 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.24
• LOG S: -2.86
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7