1-(1,3-dioxo-2-{[3-(trifluoromethyl)phenyl]methyl}-2,3-dihydro-1H-isoindol-4-yl)-N-[(3S)-2-oxoazepan-3-yl]piperidine-3-carboxamide

• ChemBase编号: 398046
• 分子式: C28H29F3N4O4
• 平均质量: 542.5494696
• 单一同位素质量: 542.21409009
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N[C@@H]2C(=O)NCCCC2)CCC1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)Cc1cccc(c1)C(F)(F)F)N[C@H]1CCCCNC1=O
• InChI: InChI=1S/C28H29F3N4O4/c29-28(30,31)19-8-3-6-17(14-19)15-35-26(38)20-9-4-11-22(23(20)27(35)39)34-13-5-7-18(16-34)24(36)33-21-10-1-2-12-32-25(21)37/h3-4,6,8-9,11,14,18,21H,1-2,5,7,10,12-13,15-16H2,(H,32,37)(H,33,36)/t18?,21-/m0/s1
• InChIKey: YHSOQOUYNWDKKB-ZYZRXSCRSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,3-dioxo-2-{[3-(trifluoromethyl)phenyl]methyl}-2,3-dihydro-1H-isoindol-4-yl)-N-[(3S)-2-oxoazepan-3-yl]piperidine-3-carboxamide
• IUPAC传统名: 1-(1,3-dioxo-2-{[3-(trifluoromethyl)phenyl]methyl}isoindol-4-yl)-N-[(3S)-2-oxoazepan-3-yl]piperidine-3-carboxamide
• 别名: 1-{1,3-dioxo-2-[3-(trifluoromethyl)benzyl]-2,3-dihydro-1H-isoindol-4-yl}-N-[(3S)-2-oxo-3-azepanyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.287724
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.2302167
• LogD (pH = 7.4): 3.23025
• Log P: 3.2302554
• 摩尔折射率: 138.864 cm^3
• 极化性: 50.915638 Å^3
• 极化表面积: 98.82 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.82
• LOG S: -5.73
• 极化表面积: 98.82 Å^2
• 可自由旋转的化学键: 5