(2S)-4-methanesulfonyl-2-[(3,4,7-trimethyl-1H-indol-2-yl)formamido]butanoic acid

• ChemBase编号: 650020
• 分子式: C17H22N2O5S
• 平均质量: 366.43198
• 单一同位素质量: 366.12494281
• SMILES: c1(c(c2c([nH]1)c(ccc2C)C)C)C(=O)N[C@H](C(=O)O)CCS(=O)(=O)C
• Canonical SMILES: OC(=O)[C@@H](NC(=O)c1[nH]c2c(c1C)c(C)ccc2C)CCS(=O)(=O)C
• InChI: InChI=1S/C17H22N2O5S/c1-9-5-6-10(2)14-13(9)11(3)15(19-14)16(20)18-12(17(21)22)7-8-25(4,23)24/h5-6,12,19H,7-8H2,1-4H3,(H,18,20)(H,21,22)/t12-/m0/s1
• InChIKey: WRIXPXUVACPWHO-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-4-methanesulfonyl-2-[(3,4,7-trimethyl-1H-indol-2-yl)formamido]butanoic acid
• IUPAC传统名: (2S)-4-methanesulfonyl-2-[(3,4,7-trimethyl-1H-indol-2-yl)formamido]butanoic acid
• 别名: (2S)-4-(methylsulfonyl)-2-{[(3,4,7-trimethyl-1H-indol-2-yl)carbonyl]amino}butanoic acid

理论计算性质

JChem

• Acid pKa: 3.7606714
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.70401156
• LogD (pH = 7.4): -2.243824
• Log P: 1.0361813
• 摩尔折射率: 95.297 cm^3
• 极化性: 37.590927 Å^3
• 极化表面积: 116.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.39
• LOG S: -3.91
• 极化表面积: 116.33 Å^2
• 可自由旋转的化学键: 6