(2S)-1-[(2S)-2-[(5-methoxy-1-methyl-1H-indol-2-yl)formamido]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid

• ChemBase编号: 213652
• 分子式: C21H27N3O5
• 平均质量: 401.45618
• 单一同位素质量: 401.19507098
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)N[C@H](C(=O)N1[C@H](C(=O)O)CCC1)C(C)C
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C(C)C
• InChI: InChI=1S/C21H27N3O5/c1-12(2)18(20(26)24-9-5-6-16(24)21(27)28)22-19(25)17-11-13-10-14(29-4)7-8-15(13)23(17)3/h7-8,10-12,16,18H,5-6,9H2,1-4H3,(H,22,25)(H,27,28)/t16-,18-/m0/s1
• InChIKey: KGGMUKPCMBFYJH-WMZOPIPTSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-[(2S)-2-[(5-methoxy-1-methyl-1H-indol-2-yl)formamido]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S)-1-[(2S)-2-[(5-methoxy-1-methylindol-2-yl)formamido]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid

登记号

• PubChem SID: 164269562
• PubChem CID: 11871014

理论计算性质

• Acid pKa: 3.8416977
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.1407811
• LogD (pH = 7.4): -1.4400185
• Log P: 1.8027195
• 摩尔折射率: 106.9176 cm^3
• 极化性: 42.078197 Å^3
• 极化表面积: 100.87 Å^2
• 可自由旋转的化学键: 6
• 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