N-[(3S,4S)-4-hydroxy-1-(propan-2-yl)pyrrolidin-3-yl]-3,5,7-trimethyl-1H-indole-2-carboxamide

• ChemBase ID: 390386
• Molecular Formular: C19H27N3O2
• Molecular Mass: 329.43658
• Monoisotopic Mass: 329.21032712
• SMILES: c1([nH]c2c(c1C)cc(cc2C)C)C(=O)N[C@H]1CN(C[C@@H]1O)C(C)C
• Canonical SMILES: O[C@H]1CN(C[C@@H]1NC(=O)c1[nH]c2c(c1C)cc(cc2C)C)C(C)C
• InChI: InChI=1S/C19H27N3O2/c1-10(2)22-8-15(16(23)9-22)20-19(24)18-13(5)14-7-11(3)6-12(4)17(14)21-18/h6-7,10,15-16,21,23H,8-9H2,1-5H3,(H,20,24)/t15-,16-/m0/s1
• InChIKey: DWZHYIFOELWIHH-HOTGVXAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4S)-4-hydroxy-1-(propan-2-yl)pyrrolidin-3-yl]-3,5,7-trimethyl-1H-indole-2-carboxamide
• IUPAC Traditional name: N-[(3S,4S)-4-hydroxy-1-isopropylpyrrolidin-3-yl]-3,5,7-trimethyl-1H-indole-2-carboxamide
• Synonyms: N-[(3S*,4S*)-4-hydroxy-1-isopropyl-3-pyrrolidinyl]-3,5,7-trimethyl-1H-indole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.826799
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.14221475
• LogD (pH = 7.4): 1.9110638
• Log P: 2.6565242
• Molar Refractivity: 96.9709 cm^3
• Polarizability: 37.976933 Å^3
• Polar Surface Area: 68.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 3.06
• LOG S: -4.22
• Polar Surface Area: 68.36 Å^2
• Rotatable Bonds: 3