1-{7-[(2,3-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-3-(1-methylcyclopropyl)propan-1-one

• ChemBase编号: 466348
• 分子式: C22H30F2N2O
• 平均质量: 376.4832064
• 单一同位素质量: 376.23262003
• SMILES: N1(C(=O)CCC2(CC2)C)CC2(CN(Cc3c(c(F)ccc3)F)CCC2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2)Cc1cccc(c1F)F)CCC1(C)CC1
• InChI: InChI=1S/C22H30F2N2O/c1-21(9-10-21)8-6-19(27)26-13-11-22(16-26)7-3-12-25(15-22)14-17-4-2-5-18(23)20(17)24/h2,4-5H,3,6-16H2,1H3
• InChIKey: LJCVZXVYPLMASQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{7-[(2,3-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-3-(1-methylcyclopropyl)propan-1-one
• IUPAC传统名: 1-{7-[(2,3-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-3-(1-methylcyclopropyl)propan-1-one
• 别名: 7-(2,3-difluorobenzyl)-2-[3-(1-methylcyclopropyl)propanoyl]-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.7854928
• LogD (pH = 7.4): 3.3829086
• Log P: 3.6877365
• 摩尔折射率: 103.1367 cm^3
• 极化性: 39.660374 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 4.02
• LOG S: -3.97
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5