methyl (2S,4R)-4-hydroxy-1-[3-(2-methyl-1H-indol-1-yl)propanoyl]pyrrolidine-2-carboxylate

• ChemBase编号: 454141
• 分子式: C18H22N2O4
• 平均质量: 330.37828
• 单一同位素质量: 330.15795719
• SMILES: N1([C@H](C(=O)OC)C[C@H](C1)O)C(=O)CCn1c(cc2c1cccc2)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1C(=O)CCn1c(C)cc2c1cccc2)O
• InChI: InChI=1S/C18H22N2O4/c1-12-9-13-5-3-4-6-15(13)19(12)8-7-17(22)20-11-14(21)10-16(20)18(23)24-2/h3-6,9,14,16,21H,7-8,10-11H2,1-2H3/t14-,16+/m1/s1
• InChIKey: SBUKMWOEVKGFBY-ZBFHGGJFSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-4-hydroxy-1-[3-(2-methyl-1H-indol-1-yl)propanoyl]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-4-hydroxy-1-[3-(2-methylindol-1-yl)propanoyl]pyrrolidine-2-carboxylate
• 别名: methyl (2S*,4R*)-4-hydroxy-1-[3-(2-methyl-1H-indol-1-yl)propanoyl]pyrrolidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 14.794714
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.94458425
• LogD (pH = 7.4): 0.94458425
• Log P: 0.94458425
• 摩尔折射率: 89.0484 cm^3
• 极化性: 35.729275 Å^3
• 极化表面积: 71.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.5
• LOG S: -3.74
• 极化表面积: 71.77 Å^2
• 可自由旋转的化学键: 5