8-[(3-fluoro-4-methylphenyl)methyl]-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 491411
• 分子式: C23H27FN2O
• 平均质量: 366.4716832
• 单一同位素质量: 366.21074171
• SMILES: C1(=O)N(C2(CC1c1ccccc1)CCN(Cc1cc(c(cc1)C)F)CC2)C
• Canonical SMILES: O=C1C(CC2(N1C)CCN(CC2)Cc1ccc(c(c1)F)C)c1ccccc1
• InChI: InChI=1S/C23H27FN2O/c1-17-8-9-18(14-21(17)24)16-26-12-10-23(11-13-26)15-20(22(27)25(23)2)19-6-4-3-5-7-19/h3-9,14,20H,10-13,15-16H2,1-2H3
• InChIKey: COKAMRRKPWZAHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(3-fluoro-4-methylphenyl)methyl]-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[(3-fluoro-4-methylphenyl)methyl]-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-2-one
• 别名: 8-(3-fluoro-4-methylbenzyl)-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.0384787
• LogD (pH = 7.4): 2.8124044
• Log P: 3.6520283
• 摩尔折射率: 107.035 cm^3
• 极化性: 41.026497 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.82
• LOG S: -5.13
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3