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

• ChemBase编号: 351370
• 分子式: C17H20N2O4
• 平均质量: 316.3517
• 单一同位素质量: 316.14230713
• SMILES: N1([C@H](C(=O)OC)C[C@H](C1)O)C(=O)CCc1c[nH]c2c1cccc2
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1C(=O)CCc1c[nH]c2c1cccc2)O
• InChI: InChI=1S/C17H20N2O4/c1-23-17(22)15-8-12(20)10-19(15)16(21)7-6-11-9-18-14-5-3-2-4-13(11)14/h2-5,9,12,15,18,20H,6-8,10H2,1H3/t12-,15+/m1/s1
• InChIKey: KIXKMUPQZRMQBB-DOMZBBRYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.776595
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.88866776
• LogD (pH = 7.4): 0.88866776
• Log P: 0.88866776
• 摩尔折射率: 84.1266 cm^3
• 极化性: 33.96737 Å^3
• 极化表面积: 82.63 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: 2
• Log P: 1.1
• LOG S: -2.45
• 极化表面积: 82.63 Å^2
• 可自由旋转的化学键: 5