9-[(5-fluoro-2-methoxyphenyl)methyl]-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 697508
• 分子式: C19H27FN2O3
• 平均质量: 350.4276832
• 单一同位素质量: 350.20057095
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1c(ccc(c1)F)OC)CC2)CCO
• Canonical SMILES: OCCN1CC2(CCN(CC2)Cc2cc(F)ccc2OC)CCC1=O
• InChI: InChI=1S/C19H27FN2O3/c1-25-17-3-2-16(20)12-15(17)13-21-8-6-19(7-9-21)5-4-18(24)22(14-19)10-11-23/h2-3,12,23H,4-11,13-14H2,1H3
• InChIKey: XKWDMYHWJJIABY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(5-fluoro-2-methoxyphenyl)methyl]-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(5-fluoro-2-methoxyphenyl)methyl]-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(5-fluoro-2-methoxybenzyl)-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.574229
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3166384
• LogD (pH = 7.4): 0.44001615
• Log P: 1.0941145
• 摩尔折射率: 94.7347 cm^3
• 极化性: 36.522266 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.37
• LOG S: -2.92
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5