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

• ChemBase编号: 715795
• 分子式: C23H28FN3O
• 平均质量: 381.4863232
• 单一同位素质量: 381.22164075
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1c(c(F)ccc1)C)CC2)Cc1ccncc1
• Canonical SMILES: O=C1CCC2(CN1Cc1ccncc1)CCN(CC2)Cc1cccc(c1C)F
• InChI: InChI=1S/C23H28FN3O/c1-18-20(3-2-4-21(18)24)16-26-13-9-23(10-14-26)8-5-22(28)27(17-23)15-19-6-11-25-12-7-19/h2-4,6-7,11-12H,5,8-10,13-17H2,1H3
• InChIKey: WJBIQECNKVUEGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(3-fluoro-2-methylphenyl)methyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(3-fluoro-2-methylphenyl)methyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(3-fluoro-2-methylbenzyl)-2-(pyridin-4-ylmethyl)-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): -0.16765349
• LogD (pH = 7.4): 1.6478438
• Log P: 2.96211
• 摩尔折射率: 109.4761 cm^3
• 极化性: 41.96679 Å^3
• 极化表面积: 36.44 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: 0
• Log P: 2.62
• LOG S: -2.92
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4