1-{7-[(3,4-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-3-(2-methyl-1H-imidazol-1-yl)propan-1-one

• ChemBase编号: 375136
• 分子式: C22H28F2N4O
• 平均质量: 402.4807264
• 单一同位素质量: 402.22311798
• SMILES: N1(C(=O)CCn2c(ncc2)C)CC2(CN(Cc3cc(c(cc3)F)F)CCC2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2)Cc1ccc(c(c1)F)F)CCn1ccnc1C
• InChI: InChI=1S/C22H28F2N4O/c1-17-25-8-12-27(17)10-5-21(29)28-11-7-22(16-28)6-2-9-26(15-22)14-18-3-4-19(23)20(24)13-18/h3-4,8,12-13H,2,5-7,9-11,14-16H2,1H3
• InChIKey: ROGQACDQLWEXFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{7-[(3,4-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-3-(2-methyl-1H-imidazol-1-yl)propan-1-one
• IUPAC传统名: 1-{7-[(3,4-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-3-(2-methylimidazol-1-yl)propan-1-one
• 别名: 7-(3,4-difluorobenzyl)-2-[3-(2-methyl-1H-imidazol-1-yl)propanoyl]-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.9717187
• LogD (pH = 7.4): 1.4667486
• Log P: 2.1145813
• 摩尔折射率: 108.5768 cm^3
• 极化性: 41.221786 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: 4
• 质子供体: 0
• Log P: 2.64
• LOG S: -3.8
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5