1-(4-{7-[(3,4-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decane-2-carbonyl}-3,5-dimethyl-1H-pyrrol-2-yl)ethan-1-one

• ChemBase编号: 593531
• 分子式: C24H29F2N3O2
• 平均质量: 429.5027664
• 单一同位素质量: 429.22278362
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)N1CC2(CN(Cc3cc(c(cc3)F)F)CCC2)CC1
• Canonical SMILES: Cc1[nH]c(c(c1C(=O)N1CCC2(C1)CCCN(C2)Cc1ccc(c(c1)F)F)C)C(=O)C
• InChI: InChI=1S/C24H29F2N3O2/c1-15-21(16(2)27-22(15)17(3)30)23(31)29-10-8-24(14-29)7-4-9-28(13-24)12-18-5-6-19(25)20(26)11-18/h5-6,11,27H,4,7-10,12-14H2,1-3H3
• InChIKey: SXIYFHMRWLBDCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{7-[(3,4-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decane-2-carbonyl}-3,5-dimethyl-1H-pyrrol-2-yl)ethan-1-one
• IUPAC传统名: 1-(4-{7-[(3,4-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decane-2-carbonyl}-3,5-dimethyl-1H-pyrrol-2-yl)ethanone
• 别名: 1-(4-{[7-(3,4-difluorobenzyl)-2,7-diazaspiro[4.5]dec-2-yl]carbonyl}-3,5-dimethyl-1H-pyrrol-2-yl)ethanone

理论计算性质

JChem

• Acid pKa: 12.470255
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7245476
• LogD (pH = 7.4): 2.9895303
• Log P: 3.099413
• 摩尔折射率: 117.9868 cm^3
• 极化性: 43.73345 Å^3
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.42
• LOG S: -5.88
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 4