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

• ChemBase编号: 513661
• 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(Cc2c(n[nH]c2)c2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1CN1CCC2(C1)CCCN(C2=O)CC1CC1
• InChI: InChI=1S/C22H27FN4O/c23-19-4-1-3-17(11-19)20-18(12-24-25-20)14-26-10-8-22(15-26)7-2-9-27(21(22)28)13-16-5-6-16/h1,3-4,11-12,16H,2,5-10,13-15H2,(H,24,25)
• InChIKey: CJDOCLIIELDLJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-2-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclopropylmethyl)-2-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclopropylmethyl)-2-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 14.416925
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.25358602
• LogD (pH = 7.4): 1.0450035
• Log P: 3.1270905
• 摩尔折射率: 107.8236 cm^3
• 极化性: 42.218838 Å^3
• 极化表面积: 52.23 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: 1
• Log P: 2.8
• LOG S: -4.38
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5