3-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}-1-[2-methyl-3-(pyrrolidin-1-yl)phenyl]urea

• ChemBase ID: 482465
• Molecular Formular: C21H34N4O2
• Molecular Mass: 374.52026
• Monoisotopic Mass: 374.26817635
• SMILES: c1(c(N2CCCC2)cccc1NC(=O)NCC1CN(CC1)CCCOC)C
• Canonical SMILES: COCCCN1CCC(C1)CNC(=O)Nc1cccc(c1C)N1CCCC1
• InChI: InChI=1S/C21H34N4O2/c1-17-19(7-5-8-20(17)25-11-3-4-12-25)23-21(26)22-15-18-9-13-24(16-18)10-6-14-27-2/h5,7-8,18H,3-4,6,9-16H2,1-2H3,(H2,22,23,26)
• InChIKey: YATSOPGBVKPGOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}-1-[2-methyl-3-(pyrrolidin-1-yl)phenyl]urea
• IUPAC Traditional name: 3-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}-1-[2-methyl-3-(pyrrolidin-1-yl)phenyl]urea
• Synonyms: N-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}-N'-(2-methyl-3-pyrrolidin-1-ylphenyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.665044
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1996369
• LogD (pH = 7.4): 0.18183784
• Log P: 2.2257285
• Molar Refractivity: 112.9834 cm^3
• Polarizability: 42.106514 Å^3
• Polar Surface Area: 56.84 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.77
• LOG S: -4.3
• Polar Surface Area: 56.84 Å^2
• Rotatable Bonds: 8