2-(2H-1,3-benzodioxol-5-yl)-4-(1-{[1-(propan-2-yl)-1H-pyrrol-3-yl]methyl}pyrrolidin-3-yl)pyridine

• ChemBase ID: 772202
• Molecular Formular: C24H27N3O2
• Molecular Mass: 389.49008
• Monoisotopic Mass: 389.21032712
• SMILES: n1(cc(cc1)CN1CC(c2cc(c3cc4c(OCO4)cc3)ncc2)CC1)C(C)C
• Canonical SMILES: CC(n1ccc(c1)CN1CCC(C1)c1ccnc(c1)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C24H27N3O2/c1-17(2)27-10-6-18(14-27)13-26-9-7-21(15-26)19-5-8-25-22(11-19)20-3-4-23-24(12-20)29-16-28-23/h3-6,8,10-12,14,17,21H,7,9,13,15-16H2,1-2H3
• InChIKey: ZOIVZTLHBOGWMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yl)-4-(1-{[1-(propan-2-yl)-1H-pyrrol-3-yl]methyl}pyrrolidin-3-yl)pyridine
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-yl)-4-{1-[(1-isopropylpyrrol-3-yl)methyl]pyrrolidin-3-yl}pyridine
• Synonyms: 2-(1,3-benzodioxol-5-yl)-4-{1-[(1-isopropyl-1H-pyrrol-3-yl)methyl]pyrrolidin-3-yl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.9274569
• LogD (pH = 7.4): 2.271411
• Log P: 4.334797
• Molar Refractivity: 113.9054 cm^3
• Polarizability: 45.541714 Å^3
• Polar Surface Area: 39.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.7
• LOG S: -4.19
• Polar Surface Area: 39.52 Å^2
• Rotatable Bonds: 5