methyl (2S,4R)-1-{[1-(2-carbamoylethyl)-1H-indol-3-yl]methyl}-4-hydroxypyrrolidine-2-carboxylate

• ChemBase编号: 771977
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: c1(cn(c2c1cccc2)CCC(=O)N)CN1[C@H](C(=O)OC)C[C@H](C1)O
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1cn(c2c1cccc2)CCC(=O)N)O
• InChI: InChI=1S/C18H23N3O4/c1-25-18(24)16-8-13(22)11-21(16)10-12-9-20(7-6-17(19)23)15-5-3-2-4-14(12)15/h2-5,9,13,16,22H,6-8,10-11H2,1H3,(H2,19,23)/t13-,16+/m1/s1
• InChIKey: MDYRKFHJOXPSEP-CJNGLKHVSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-1-{[1-(2-carbamoylethyl)-1H-indol-3-yl]methyl}-4-hydroxypyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-1-{[1-(2-carbamoylethyl)indol-3-yl]methyl}-4-hydroxypyrrolidine-2-carboxylate
• 别名: methyl (2S*,4R*)-1-{[1-(3-amino-3-oxopropyl)-1H-indol-3-yl]methyl}-4-hydroxypyrrolidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 14.802501
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1701435
• LogD (pH = 7.4): 0.12086272
• Log P: 0.23906758
• 摩尔折射率: 92.648 cm^3
• 极化性: 37.33271 Å^3
• 极化表面积: 97.79 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.67
• LOG S: -2.29
• 极化表面积: 97.79 Å^2
• 可自由旋转的化学键: 7