2-{[2-(3,5-dimethyl-1H-pyrazol-1-yl)-5-fluorophenyl]methyl}-7-(propan-2-yl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 747486
• 分子式: C23H31FN4O
• 平均质量: 398.5168432
• 单一同位素质量: 398.24818985
• SMILES: n1(nc(cc1C)C)c1c(CN2CC3(C(=O)N(C(C)C)CCC3)CC2)cc(cc1)F
• Canonical SMILES: Fc1ccc(c(c1)CN1CCC2(C1)CCCN(C2=O)C(C)C)n1nc(cc1C)C
• InChI: InChI=1S/C23H31FN4O/c1-16(2)27-10-5-8-23(22(27)29)9-11-26(15-23)14-19-13-20(24)6-7-21(19)28-18(4)12-17(3)25-28/h6-7,12-13,16H,5,8-11,14-15H2,1-4H3
• InChIKey: WLJRROFJCUTNIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(3,5-dimethyl-1H-pyrazol-1-yl)-5-fluorophenyl]methyl}-7-(propan-2-yl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-{[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl}-7-isopropyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-5-fluorobenzyl]-7-isopropyl-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.059380338
• LogD (pH = 7.4): 1.4730021
• Log P: 3.1993866
• 摩尔折射率: 114.7003 cm^3
• 极化性: 43.95106 Å^3
• 极化表面积: 41.37 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: 3.62
• LOG S: -5.2
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4