9-[(3-fluoro-5-methylphenyl)methyl]-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 772458
• 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(Cc1cc(cc(c1)C)F)CC2)Cc1cnccc1
• Canonical SMILES: Cc1cc(CN2CCC3(CC2)CCC(=O)N(C3)Cc2cccnc2)cc(c1)F
• InChI: InChI=1S/C23H28FN3O/c1-18-11-20(13-21(24)12-18)15-26-9-6-23(7-10-26)5-4-22(28)27(17-23)16-19-3-2-8-25-14-19/h2-3,8,11-14H,4-7,9-10,15-17H2,1H3
• InChIKey: AXPNOKQTMOJOTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(3-fluoro-5-methylphenyl)methyl]-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(3-fluoro-5-methylphenyl)methyl]-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(3-fluoro-5-methylbenzyl)-2-(pyridin-3-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): -0.009962392
• LogD (pH = 7.4): 1.8071251
• Log P: 2.96211
• 摩尔折射率: 109.4761 cm^3
• 极化性: 41.965412 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