3-{[(2S,4R)-4-amino-2-[(propan-2-yl)carbamoyl]pyrrolidin-1-yl]methyl}-5-methyl-1H-indole-2-carboxylic acid

• ChemBase编号: 828538
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: c1(c([nH]c2c1cc(cc2)C)C(=O)O)CN1[C@H](C(=O)NC(C)C)C[C@H](C1)N
• Canonical SMILES: N[C@H]1CN([C@@H](C1)C(=O)NC(C)C)Cc1c([nH]c2c1cc(C)cc2)C(=O)O
• InChI: InChI=1S/C19H26N4O3/c1-10(2)21-18(24)16-7-12(20)8-23(16)9-14-13-6-11(3)4-5-15(13)22-17(14)19(25)26/h4-6,10,12,16,22H,7-9,20H2,1-3H3,(H,21,24)(H,25,26)/t12-,16+/m1/s1
• InChIKey: XMQCTUSTZFIRCX-WBMJQRKESA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(2S,4R)-4-amino-2-[(propan-2-yl)carbamoyl]pyrrolidin-1-yl]methyl}-5-methyl-1H-indole-2-carboxylic acid
• IUPAC传统名: 3-{[(2S,4R)-4-amino-2-(isopropylcarbamoyl)pyrrolidin-1-yl]methyl}-5-methyl-1H-indole-2-carboxylic acid
• 别名: 3-({(2S,4R)-4-amino-2-[(isopropylamino)carbonyl]pyrrolidin-1-yl}methyl)-5-methyl-1H-indole-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.162688
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -1.6414171
• LogD (pH = 7.4): -1.1559812
• Log P: -1.1596818
• 摩尔折射率: 100.0947 cm^3
• 极化性: 39.730724 Å^3
• 极化表面积: 111.45 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: 5
• 质子供体: 4
• Log P: -0.71
• LOG S: -2.52
• 极化表面积: 111.45 Å^2
• 可自由旋转的化学键: 5