(2R,4S)-1-(2,3-dimethyl-1H-indole-7-carbonyl)-4-hydroxypiperidine-2-carboxylic acid

• ChemBase编号: 418209
• 分子式: C17H20N2O4
• 平均质量: 316.3517
• 单一同位素质量: 316.14230713
• SMILES: N1(C(=O)c2c3[nH]c(c(c3ccc2)C)C)[C@@H](C(=O)O)C[C@H](CC1)O
• Canonical SMILES: O[C@H]1CCN([C@H](C1)C(=O)O)C(=O)c1cccc2c1[nH]c(c2C)C
• InChI: InChI=1S/C17H20N2O4/c1-9-10(2)18-15-12(9)4-3-5-13(15)16(21)19-7-6-11(20)8-14(19)17(22)23/h3-5,11,14,18,20H,6-8H2,1-2H3,(H,22,23)/t11-,14+/m0/s1
• InChIKey: LATDORDICNZMGO-SMDDNHRTSA-N

名称和登记号

名称

• IUPAC标准名: (2R,4S)-1-(2,3-dimethyl-1H-indole-7-carbonyl)-4-hydroxypiperidine-2-carboxylic acid
• IUPAC传统名: (2R,4S)-1-(2,3-dimethyl-1H-indole-7-carbonyl)-4-hydroxypiperidine-2-carboxylic acid
• 别名: (2R*,4S*)-1-[(2,3-dimethyl-1H-indol-7-yl)carbonyl]-4-hydroxypiperidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9744866
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.44301102
• LogD (pH = 7.4): -2.0825393
• Log P: 1.0909821
• 摩尔折射率: 85.7614 cm^3
• 极化性: 33.354187 Å^3
• 极化表面积: 93.63 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.88
• LOG S: -2.26
• 极化表面积: 93.63 Å^2
• 可自由旋转的化学键: 2