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

• ChemBase编号: 324934
• 分子式: C26H31FN4O4
• 平均质量: 482.5471432
• 单一同位素质量: 482.23293371
• SMILES: N(C(=O)CCC1(NC(=O)CC1)Cc1c(ccc(c1)OC)F)(Cc1cnccc1)C[C@H]1NC(=O)CC1
• Canonical SMILES: COc1ccc(c(c1)CC1(CCC(=O)N1)CCC(=O)N(Cc1cccnc1)C[C@@H]1CCC(=O)N1)F
• InChI: InChI=1S/C26H31FN4O4/c1-35-21-5-6-22(27)19(13-21)14-26(10-8-24(33)30-26)11-9-25(34)31(16-18-3-2-12-28-15-18)17-20-4-7-23(32)29-20/h2-3,5-6,12-13,15,20H,4,7-11,14,16-17H2,1H3,(H,29,32)(H,30,33)/t20-,26?/m0/s1
• InChIKey: CNTYQICGWTYKRE-DQUNLGLBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.298371
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.78931767
• LogD (pH = 7.4): 0.86058164
• Log P: 0.86159176
• 摩尔折射率: 127.4343 cm^3
• 极化性: 49.202717 Å^3
• 极化表面积: 100.63 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.04
• LOG S: -1.46
• 极化表面积: 100.63 Å^2
• 可自由旋转的化学键: 9