methyl (2S,3S)-2-(3-{2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamido)-3-methylpentanoate

• ChemBase编号: 357145
• 分子式: C22H31FN2O5
• 平均质量: 422.4903432
• 单一同位素质量: 422.22170032
• SMILES: N1C(Cc2c(cc(cc2)OC)F)(CCC(=O)N[C@H](C(=O)OC)[C@H](CC)C)CCC1=O
• Canonical SMILES: CC[C@@H]([C@@H](C(=O)OC)NC(=O)CCC1(CCC(=O)N1)Cc1ccc(cc1F)OC)C
• InChI: InChI=1S/C22H31FN2O5/c1-5-14(2)20(21(28)30-4)24-18(26)8-10-22(11-9-19(27)25-22)13-15-6-7-16(29-3)12-17(15)23/h6-7,12,14,20H,5,8-11,13H2,1-4H3,(H,24,26)(H,25,27)/t14-,20-,22?/m0/s1
• InChIKey: ALOBEHQVRDUZEP-HDCKCIJKSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,3S)-2-(3-{2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamido)-3-methylpentanoate
• IUPAC传统名: methyl (2S,3S)-2-(3-{2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamido)-3-methylpentanoate
• 别名: methyl N-{3-[2-(2-fluoro-4-methoxybenzyl)-5-oxo-2-pyrrolidinyl]propanoyl}-L-isoleucinate

理论计算性质

JChem

• Acid pKa: 11.71791
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3471873
• LogD (pH = 7.4): 2.3471692
• Log P: 2.3471878
• 摩尔折射率: 109.067 cm^3
• 极化性: 42.660854 Å^3
• 极化表面积: 93.73 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.13
• LOG S: -3.12
• 极化表面积: 93.73 Å^2
• 可自由旋转的化学键: 8