methyl (2S,4S)-1-methyl-4-[3-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)propanamido]pyrrolidine-2-carboxylate

• ChemBase编号: 657812
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: C1(=O)N(Cc2c1cccc2)CCC(=O)N[C@H]1C[C@H](N(C1)C)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1C)NC(=O)CCN1Cc2c(C1=O)cccc2
• InChI: InChI=1S/C18H23N3O4/c1-20-11-13(9-15(20)18(24)25-2)19-16(22)7-8-21-10-12-5-3-4-6-14(12)17(21)23/h3-6,13,15H,7-11H2,1-2H3,(H,19,22)/t13-,15-/m0/s1
• InChIKey: STOJZBLFQLPVJA-ZFWWWQNUSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S)-1-methyl-4-[3-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)propanamido]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S)-1-methyl-4-[3-(1-oxo-3H-isoindol-2-yl)propanamido]pyrrolidine-2-carboxylate
• 别名: methyl (2S,4S)-1-methyl-4-{[3-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)propanoyl]amino}pyrrolidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 14.978137
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.64524674
• LogD (pH = 7.4): -0.05924295
• Log P: -0.04312492
• 摩尔折射率: 92.172 cm^3
• 极化性: 35.49758 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.86
• LOG S: -2.45
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6