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

• ChemBase编号: 483238
• 分子式: C28H31FN4O4
• 平均质量: 506.5685432
• 单一同位素质量: 506.23293371
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N[C@@H]2C(=O)NCCCC2)CC1)CCc1cc(F)ccc1
• Canonical SMILES: O=C(C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)CCc1cccc(c1)F)N[C@H]1CCCCNC1=O
• InChI: InChI=1S/C28H31FN4O4/c29-20-6-3-5-18(17-20)10-16-33-27(36)21-7-4-9-23(24(21)28(33)37)32-14-11-19(12-15-32)25(34)31-22-8-1-2-13-30-26(22)35/h3-7,9,17,19,22H,1-2,8,10-16H2,(H,30,35)(H,31,34)/t22-/m0/s1
• InChIKey: CWEDUDRZOFWAGH-QFIPXVFZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.2505455
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.6277397
• LogD (pH = 7.4): 2.6278555
• Log P: 2.6278625
• 摩尔折射率: 138.0157 cm^3
• 极化性: 51.327904 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: 3.53
• LOG S: -5.15
• 极化表面积: 98.82 Å^2
• 可自由旋转的化学键: 6