9-[(4-fluoro-2-methylphenyl)methyl]-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 793195
• 分子式: C19H27FN2O2
• 平均质量: 334.4282832
• 单一同位素质量: 334.20565633
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1c(cc(cc1)F)C)CC2)CCO
• Canonical SMILES: OCCN1CC2(CCN(CC2)Cc2ccc(cc2C)F)CCC1=O
• InChI: InChI=1S/C19H27FN2O2/c1-15-12-17(20)3-2-16(15)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: LXDDEMQCVTYXAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(4-fluoro-2-methylphenyl)methyl]-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(4-fluoro-2-methylphenyl)methyl]-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(4-fluoro-2-methylbenzyl)-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: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2535343
• LogD (pH = 7.4): 0.45456207
• Log P: 1.7652073
• 摩尔折射率: 93.3127 cm^3
• 极化性: 35.74819 Å^3
• 极化表面积: 43.78 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: 1
• Log P: 1.84
• LOG S: -3.21
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4