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

• ChemBase编号: 366450
• 分子式: C29H33FN4O4
• 平均质量: 520.5951232
• 单一同位素质量: 520.24858378
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)NCCCN2C(=O)CCC2)CCC1)CCc1cc(F)ccc1
• Canonical SMILES: O=C(C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)CCc1cccc(c1)F)NCCCN1CCCC1=O
• InChI: InChI=1S/C29H33FN4O4/c30-22-8-1-6-20(18-22)12-17-34-28(37)23-9-2-10-24(26(23)29(34)38)33-15-3-7-21(19-33)27(36)31-13-5-16-32-14-4-11-25(32)35/h1-2,6,8-10,18,21H,3-5,7,11-17,19H2,(H,31,36)
• InChIKey: PQUXMMMUFYJYTN-UHFFFAOYSA-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-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide
• IUPAC传统名: 1-{2-[2-(3-fluorophenyl)ethyl]-1,3-dioxoisoindol-4-yl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide
• 别名: 1-{2-[2-(3-fluorophenyl)ethyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}-N-[3-(2-oxo-1-pyrrolidinyl)propyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.282406
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.359193
• LogD (pH = 7.4): 2.359232
• Log P: 2.3592324
• 摩尔折射率: 143.2219 cm^3
• 极化性: 53.160645 Å^3
• 极化表面积: 90.03 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.17
• LOG S: -6.17
• 极化表面积: 90.03 Å^2
• 可自由旋转的化学键: 9