7-(cyclopropylmethyl)-2-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 607109
• 分子式: C22H27FN4O
• 平均质量: 382.4743832
• 单一同位素质量: 382.21688972
• SMILES: C12(C(=O)N(CC3CC3)CCC2)CN(Cc2cn(nc2)c2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)n1ncc(c1)CN1CCC2(C1)CCCN(C2=O)CC1CC1
• InChI: InChI=1S/C22H27FN4O/c23-19-3-1-4-20(11-19)27-15-18(12-24-27)13-25-10-8-22(16-25)7-2-9-26(21(22)28)14-17-5-6-17/h1,3-4,11-12,15,17H,2,5-10,13-14,16H2
• InChIKey: HMXBYYJTUNIKQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-2-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclopropylmethyl)-2-{[1-(3-fluorophenyl)pyrazol-4-yl]methyl}-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclopropylmethyl)-2-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-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): -0.3058998
• LogD (pH = 7.4): 1.3047051
• Log P: 2.8756495
• 摩尔折射率: 107.7337 cm^3
• 极化性: 41.54322 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.72
• LOG S: -4.31
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5