9-[(3-fluoro-2-methylphenyl)methyl]-2-[2-(pyridin-2-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 825092
• 分子式: C24H30FN3O
• 平均质量: 395.5129032
• 单一同位素质量: 395.23729082
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1c(c(F)ccc1)C)CC2)CCc1ncccc1
• Canonical SMILES: O=C1CCC2(CN1CCc1ccccn1)CCN(CC2)Cc1cccc(c1C)F
• InChI: InChI=1S/C24H30FN3O/c1-19-20(5-4-7-22(19)25)17-27-15-11-24(12-16-27)10-8-23(29)28(18-24)14-9-21-6-2-3-13-26-21/h2-7,13H,8-12,14-18H2,1H3
• InChIKey: WDRYMZSGJALXQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(3-fluoro-2-methylphenyl)methyl]-2-[2-(pyridin-2-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(3-fluoro-2-methylphenyl)methyl]-2-[2-(pyridin-2-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(3-fluoro-2-methylbenzyl)-2-(2-pyridin-2-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.21646193
• LogD (pH = 7.4): 1.9673635
• Log P: 3.2805946
• 摩尔折射率: 113.6533 cm^3
• 极化性: 43.810932 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 3.16
• LOG S: -3.48
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5