3-{2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[(3S)-2-oxoazepan-3-yl]propanamide

• ChemBase编号: 346218
• 分子式: C21H28FN3O4
• 平均质量: 405.4631232
• 单一同位素质量: 405.20638461
• SMILES: N1C(Cc2c(cc(cc2)OC)F)(CCC(=O)N[C@@H]2C(=O)NCCCC2)CCC1=O
• Canonical SMILES: COc1ccc(c(c1)F)CC1(CCC(=O)N[C@H]2CCCCNC2=O)CCC(=O)N1
• InChI: InChI=1S/C21H28FN3O4/c1-29-15-6-5-14(16(22)12-15)13-21(10-8-19(27)25-21)9-7-18(26)24-17-4-2-3-11-23-20(17)28/h5-6,12,17H,2-4,7-11,13H2,1H3,(H,23,28)(H,24,26)(H,25,27)/t17-,21?/m0/s1
• InChIKey: KSMVEHWUTPTFPQ-PBVYKCSPSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[(3S)-2-oxoazepan-3-yl]propanamide
• IUPAC传统名: 3-{2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[(3S)-2-oxoazepan-3-yl]propanamide
• 别名: 3-[2-(2-fluoro-4-methoxybenzyl)-5-oxo-2-pyrrolidinyl]-N-[(3S)-2-oxo-3-azepanyl]propanamide

理论计算性质

JChem

• Acid pKa: 11.931536
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.77952105
• LogD (pH = 7.4): 0.77951
• Log P: 0.77952135
• 摩尔折射率: 104.8136 cm^3
• 极化性: 40.541275 Å^3
• 极化表面积: 96.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.36
• LOG S: -1.05
• 极化表面积: 96.53 Å^2
• 可自由旋转的化学键: 6