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

• ChemBase ID: 418209
• Molecular Formular: C17H20N2O4
• Molecular Mass: 316.3517
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,4S)-1-(2,3-dimethyl-1H-indole-7-carbonyl)-4-hydroxypiperidine-2-carboxylic acid
• IUPAC Traditional name: (2R,4S)-1-(2,3-dimethyl-1H-indole-7-carbonyl)-4-hydroxypiperidine-2-carboxylic acid
• Synonyms: (2R*,4S*)-1-[(2,3-dimethyl-1H-indol-7-yl)carbonyl]-4-hydroxypiperidine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9744866
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.44301102
• LogD (pH = 7.4): -2.0825393
• Log P: 1.0909821
• Molar Refractivity: 85.7614 cm^3
• Polarizability: 33.354187 Å^3
• Polar Surface Area: 93.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.88
• LOG S: -2.26
• Polar Surface Area: 93.63 Å^2
• Rotatable Bonds: 2