[(3R,4R)-1-(1,4-dimethyl-1H-indole-2-carbonyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase ID: 526417
• Molecular Formular: C22H31N3O2
• Molecular Mass: 369.50044
• Monoisotopic Mass: 369.24162725
• SMILES: c1(n(c2c(c1)c(ccc2)C)C)C(=O)N1C[C@H]([C@H](C1)CO)CN1CCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)C(=O)c1cc2c(n1C)cccc2C
• InChI: InChI=1S/C22H31N3O2/c1-16-7-6-8-20-19(16)11-21(23(20)2)22(27)25-13-17(18(14-25)15-26)12-24-9-4-3-5-10-24/h6-8,11,17-18,26H,3-5,9-10,12-15H2,1-2H3/t17-,18-/m1/s1
• InChIKey: QEMHDICROUXZGS-QZTJIDSGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4R)-1-(1,4-dimethyl-1H-indole-2-carbonyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4R)-1-(1,4-dimethylindole-2-carbonyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• Synonyms: [(3R*,4R*)-1-[(1,4-dimethyl-1H-indol-2-yl)carbonyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.417323
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4101106
• LogD (pH = 7.4): -0.0147528695
• Log P: 1.9317108
• Molar Refractivity: 109.8445 cm^3
• Polarizability: 42.851707 Å^3
• Polar Surface Area: 48.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.07
• LOG S: -2.81
• Polar Surface Area: 48.71 Å^2
• Rotatable Bonds: 4