8-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)methyl]-1-[(2-fluorophenyl)methoxy]-1,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 531226
• 分子式: C27H31FN4O3
• 平均质量: 478.5584432
• 单一同位素质量: 478.23801909
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)CN1CCC2(N(C(=O)CC2)OCc2c(F)cccc2)CC1
• Canonical SMILES: Fc1ccccc1CON1C(=O)CCC21CCN(CC2)Cc1c(C)n(n(c1=O)c1ccccc1)C
• InChI: InChI=1S/C27H31FN4O3/c1-20-23(26(34)31(29(20)2)22-9-4-3-5-10-22)18-30-16-14-27(15-17-30)13-12-25(33)32(27)35-19-21-8-6-7-11-24(21)28/h3-11H,12-19H2,1-2H3
• InChIKey: SHEHUJSQKCYLNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)methyl]-1-[(2-fluorophenyl)methoxy]-1,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-1-[(2-fluorophenyl)methoxy]-1,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)methyl]-1-[(2-fluorobenzyl)oxy]-1,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.4077661
• LogD (pH = 7.4): 1.3439658
• Log P: 2.4652479
• 摩尔折射率: 132.9618 cm^3
• 极化性: 50.537876 Å^3
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.25
• LOG S: -4.61
• 极化表面积: 59.71 Å^2
• 可自由旋转的化学键: 6