(2S,4R)-4-(dimethylamino)-1-(3,4,7-trimethyl-1H-indole-2-carbonyl)pyrrolidine-2-carboxylic acid

• ChemBase ID: 729292
• Molecular Formular: C19H25N3O3
• Molecular Mass: 343.4201
• Monoisotopic Mass: 343.18959168
• SMILES: c1(C(=O)N2[C@@H](C[C@H](C2)N(C)C)C(=O)O)c(c2c([nH]1)c(ccc2C)C)C
• Canonical SMILES: CN([C@@H]1C[C@H](N(C1)C(=O)c1[nH]c2c(c1C)c(C)ccc2C)C(=O)O)C
• InChI: InChI=1S/C19H25N3O3/c1-10-6-7-11(2)16-15(10)12(3)17(20-16)18(23)22-9-13(21(4)5)8-14(22)19(24)25/h6-7,13-14,20H,8-9H2,1-5H3,(H,24,25)/t13-,14+/m1/s1
• InChIKey: YRQVBRYKUQZYOA-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8938491
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.25016004
• LogD (pH = 7.4): -0.25316614
• Log P: -0.24448861
• Molar Refractivity: 97.433 cm^3
• Polarizability: 37.85896 Å^3
• Polar Surface Area: 76.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.68
• LOG S: -2.28
• Polar Surface Area: 76.64 Å^2
• Rotatable Bonds: 3