2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-(5-methyl-1H-indol-3-yl)acetic acid

• ChemBase编号: 221765
• 分子式: C16H19N3O3
• 平均质量: 301.34036
• 单一同位素质量: 301.14264148
• SMILES: c1(C(N2[C@H](C(=O)N)CCC2)C(=O)O)c2c([nH]c1)ccc(c2)C
• Canonical SMILES: OC(=O)C(c1c[nH]c2c1cc(C)cc2)N1CCC[C@H]1C(=O)N
• InChI: InChI=1S/C16H19N3O3/c1-9-4-5-12-10(7-9)11(8-18-12)14(16(21)22)19-6-2-3-13(19)15(17)20/h4-5,7-8,13-14,18H,2-3,6H2,1H3,(H2,17,20)(H,21,22)/t13-,14?/m0/s1
• InChIKey: FVMFBAMSHUAQOC-LSLKUGRBSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-(5-methyl-1H-indol-3-yl)acetic acid
• IUPAC传统名: [(2S)-2-carbamoylpyrrolidin-1-yl](5-methyl-1H-indol-3-yl)acetic acid

登记号

• PubChem SID: 164277675
• PubChem CID: 42648892

理论计算性质

• Acid pKa: 3.2638946
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.970694
• LogD (pH = 7.4): -1.3799089
• Log P: -0.9684603
• 摩尔折射率: 81.7514 cm^3
• 极化性: 32.694107 Å^3
• 极化表面积: 99.42 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds