2-[(3,5-difluorophenyl)methyl]-8-(propan-2-yl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 573934
• 分子式: C18H24F2N2O
• 平均质量: 322.3927664
• 单一同位素质量: 322.18566984
• SMILES: N1(C(=O)CC2(C1)CCN(CC2)C(C)C)Cc1cc(cc(c1)F)F
• Canonical SMILES: CC(N1CCC2(CC1)CN(C(=O)C2)Cc1cc(F)cc(c1)F)C
• InChI: InChI=1S/C18H24F2N2O/c1-13(2)21-5-3-18(4-6-21)10-17(23)22(12-18)11-14-7-15(19)9-16(20)8-14/h7-9,13H,3-6,10-12H2,1-2H3
• InChIKey: ZNAHWZLWISAIOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3,5-difluorophenyl)methyl]-8-(propan-2-yl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(3,5-difluorophenyl)methyl]-8-isopropyl-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(3,5-difluorobenzyl)-8-isopropyl-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.95239
• LogD (pH = 7.4): 0.3869278
• Log P: 2.4134042
• 摩尔折射率: 86.762 cm^3
• 极化性: 33.04351 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: 2.96
• LOG S: -4.08
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3