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

• ChemBase编号: 494805
• 分子式: C22H24F2N2O
• 平均质量: 370.4355664
• 单一同位素质量: 370.18566984
• SMILES: C1(=O)N(C2(CC1c1ccccc1)CCN(Cc1cc(c(cc1)F)F)CC2)C
• Canonical SMILES: O=C1C(CC2(N1C)CCN(CC2)Cc1ccc(c(c1)F)F)c1ccccc1
• InChI: InChI=1S/C22H24F2N2O/c1-25-21(27)18(17-5-3-2-4-6-17)14-22(25)9-11-26(12-10-22)15-16-7-8-19(23)20(24)13-16/h2-8,13,18H,9-12,14-15H2,1H3
• InChIKey: LLEWXHFMBSLKBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(3,4-difluorophenyl)methyl]-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[(3,4-difluorophenyl)methyl]-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-2-one
• 别名: 8-(3,4-difluorobenzyl)-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): 1.2346044
• LogD (pH = 7.4): 2.8941503
• Log P: 3.281309
• 摩尔折射率: 102.2102 cm^3
• 极化性: 38.921196 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: 3.32
• LOG S: -4.74
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3