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

• ChemBase编号: 571236
• 分子式: C22H29FN4O2
• 平均质量: 400.4896632
• 单一同位素质量: 400.22745441
• SMILES: N1(C(=O)CCn2nccc2)CC2(CN(Cc3c(ccc(c3)OC)F)CCC2)CC1
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC2(C1)CCN(C2)C(=O)CCn1cccn1)F
• InChI: InChI=1S/C22H29FN4O2/c1-29-19-4-5-20(23)18(14-19)15-25-10-2-7-22(16-25)8-13-26(17-22)21(28)6-12-27-11-3-9-24-27/h3-5,9,11,14H,2,6-8,10,12-13,15-17H2,1H3
• InChIKey: SHXCAUYHWQSQAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{7-[(2-fluoro-5-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-3-(1H-pyrazol-1-yl)propan-1-one
• IUPAC传统名: 1-{7-[(2-fluoro-5-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-3-(pyrazol-1-yl)propan-1-one
• 别名: 7-(2-fluoro-5-methoxybenzyl)-2-[3-(1H-pyrazol-1-yl)propanoyl]-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.18173376
• LogD (pH = 7.4): 1.5278401
• Log P: 2.0137975
• 摩尔折射率: 121.4348 cm^3
• 极化性: 42.291065 Å^3
• 极化表面积: 50.6 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: 5
• 质子供体: 0
• Log P: 2.77
• LOG S: -2.73
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5