3-{2-[(2-fluoro-5-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}propanamide

• ChemBase编号: 747674
• 分子式: C25H32FN5O3
• 平均质量: 469.5516832
• 单一同位素质量: 469.24891813
• SMILES: N1(c2ncccn2)CC(CNC(=O)CCC2(NC(=O)CC2)Cc2c(ccc(c2)OC)F)CCC1
• Canonical SMILES: COc1ccc(c(c1)CC1(CCC(=O)NCC2CCCN(C2)c2ncccn2)CCC(=O)N1)F
• InChI: InChI=1S/C25H32FN5O3/c1-34-20-5-6-21(26)19(14-20)15-25(10-8-23(33)30-25)9-7-22(32)29-16-18-4-2-13-31(17-18)24-27-11-3-12-28-24/h3,5-6,11-12,14,18H,2,4,7-10,13,15-17H2,1H3,(H,29,32)(H,30,33)
• InChIKey: FHANKABYCBEAMU-UHFFFAOYSA-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-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}propanamide
• IUPAC传统名: 3-{2-[(2-fluoro-5-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}propanamide
• 别名: 3-[2-(2-fluoro-5-methoxybenzyl)-5-oxo-2-pyrrolidinyl]-N-{[1-(2-pyrimidinyl)-3-piperidinyl]methyl}propanamide

理论计算性质

JChem

• LogD (pH = 7.4): 1.9978131
• Log P: 1.9978416
• 摩尔折射率: 127.4019 cm^3
• 极化性: 48.23822 Å^3
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 13.42436
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.9956053

Provided by Chembridge

• Log P: 1.94
• LOG S: -4.74
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 2