[(2S)-1-(3,4,7-trimethyl-1H-indole-2-carbonyl)pyrrolidin-2-yl]methanol

• ChemBase ID: 837143
• Molecular Formular: C17H22N2O2
• Molecular Mass: 286.36878
• Monoisotopic Mass: 286.16812795
• SMILES: c1(c(c2c([nH]1)c(ccc2C)C)C)C(=O)N1[C@H](CO)CCC1
• Canonical SMILES: OC[C@@H]1CCCN1C(=O)c1[nH]c2c(c1C)c(C)ccc2C
• InChI: InChI=1S/C17H22N2O2/c1-10-6-7-11(2)15-14(10)12(3)16(18-15)17(21)19-8-4-5-13(19)9-20/h6-7,13,18,20H,4-5,8-9H2,1-3H3/t13-/m0/s1
• InChIKey: GEPQQMHMNLTBOO-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2S)-1-(3,4,7-trimethyl-1H-indole-2-carbonyl)pyrrolidin-2-yl]methanol
• IUPAC Traditional name: [(2S)-1-(3,4,7-trimethyl-1H-indole-2-carbonyl)pyrrolidin-2-yl]methanol
• Synonyms: {(2S)-1-[(3,4,7-trimethyl-1H-indol-2-yl)carbonyl]-2-pyrrolidinyl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.141296
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.605728
• LogD (pH = 7.4): 2.605728
• Log P: 2.6057281
• Molar Refractivity: 84.5209 cm^3
• Polarizability: 32.764095 Å^3
• Polar Surface Area: 56.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 0.77
• LOG S: -1.95
• Polar Surface Area: 56.33 Å^2
• Rotatable Bonds: 2