5-chloro-2-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-3-phenyl-1H-indole

• ChemBase ID: 680887
• Molecular Formular: C21H21ClN2O2
• Molecular Mass: 368.85664
• Monoisotopic Mass: 368.1291556
• SMILES: c1(C(=O)N2[C@@H](COC)CCC2)c(c2c([nH]1)ccc(c2)Cl)c1ccccc1
• Canonical SMILES: COC[C@H]1CCCN1C(=O)c1[nH]c2c(c1c1ccccc1)cc(cc2)Cl
• InChI: InChI=1S/C21H21ClN2O2/c1-26-13-16-8-5-11-24(16)21(25)20-19(14-6-3-2-4-7-14)17-12-15(22)9-10-18(17)23-20/h2-4,6-7,9-10,12,16,23H,5,8,11,13H2,1H3/t16-/m1/s1
• InChIKey: GIRUEGOLMYCBFO-MRXNPFEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-3-phenyl-1H-indole
• IUPAC Traditional name: 5-chloro-2-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-3-phenyl-1H-indole
• Synonyms: 5-chloro-2-{[(2R)-2-(methoxymethyl)-1-pyrrolidinyl]carbonyl}-3-phenyl-1H-indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.271506
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9598603
• LogD (pH = 7.4): 3.9598553
• Log P: 3.9598603
• Molar Refractivity: 104.0895 cm^3
• Polarizability: 42.22066 Å^3
• Polar Surface Area: 45.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.27
• LOG S: -3.83
• Polar Surface Area: 45.33 Å^2
• Rotatable Bonds: 4