N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-3-{2-[(2-fluoro-5-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamide

• ChemBase编号: 425136
• 分子式: C26H29ClFN3O3
• 平均质量: 485.9781632
• 单一同位素质量: 485.1881477
• SMILES: [nH]1c(c(c2c1ccc(c2)Cl)CCNC(=O)CCC1(NC(=O)CC1)Cc1c(ccc(c1)OC)F)C
• Canonical SMILES: COc1ccc(c(c1)CC1(CCC(=O)NCCc2c(C)[nH]c3c2cc(Cl)cc3)CCC(=O)N1)F
• InChI: InChI=1S/C26H29ClFN3O3/c1-16-20(21-14-18(27)3-6-23(21)30-16)9-12-29-24(32)7-10-26(11-8-25(33)31-26)15-17-13-19(34-2)4-5-22(17)28/h3-6,13-14,30H,7-12,15H2,1-2H3,(H,29,32)(H,31,33)
• InChIKey: RSCFPIVIAHVIBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-3-{2-[(2-fluoro-5-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamide
• IUPAC传统名: N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-3-{2-[(2-fluoro-5-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamide
• 别名: N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-3-[2-(2-fluoro-5-methoxybenzyl)-5-oxo-2-pyrrolidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.471241
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.7379844
• LogD (pH = 7.4): 3.7379842
• Log P: 3.7379844
• 摩尔折射率: 130.5314 cm^3
• 极化性: 51.032513 Å^3
• 极化表面积: 83.22 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 4.27
• LOG S: -4.98
• 极化表面积: 83.22 Å^2
• 可自由旋转的化学键: 8