1-(2-{[cyclohexyl(methyl)amino]methyl}phenyl)-3-[(3S,4S)-4-methoxy-1-methylpyrrolidin-3-yl]urea

• ChemBase ID: 642370
• Molecular Formular: C21H34N4O2
• Molecular Mass: 374.52026
• Monoisotopic Mass: 374.26817635
• SMILES: C(=O)(N[C@@H]1[C@H](CN(C1)C)OC)Nc1c(CN(C2CCCCC2)C)cccc1
• Canonical SMILES: CO[C@H]1CN(C[C@@H]1NC(=O)Nc1ccccc1CN(C1CCCCC1)C)C
• InChI: InChI=1S/C21H34N4O2/c1-24-14-19(20(15-24)27-3)23-21(26)22-18-12-8-7-9-16(18)13-25(2)17-10-5-4-6-11-17/h7-9,12,17,19-20H,4-6,10-11,13-15H2,1-3H3,(H2,22,23,26)/t19-,20-/m0/s1
• InChIKey: ANXVCNHSAXLJKN-PMACEKPBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{[cyclohexyl(methyl)amino]methyl}phenyl)-3-[(3S,4S)-4-methoxy-1-methylpyrrolidin-3-yl]urea
• IUPAC Traditional name: 1-(2-{[cyclohexyl(methyl)amino]methyl}phenyl)-3-[(3S,4S)-4-methoxy-1-methylpyrrolidin-3-yl]urea
• Synonyms: N-(2-{[cyclohexyl(methyl)amino]methyl}phenyl)-N'-[(3S*,4S*)-4-methoxy-1-methylpyrrolidin-3-yl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.069184
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.72309
• LogD (pH = 7.4): 0.4285738
• Log P: 2.7614322
• Molar Refractivity: 110.4853 cm^3
• Polarizability: 42.567608 Å^3
• Polar Surface Area: 56.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.68
• LOG S: -4.22
• Polar Surface Area: 56.84 Å^2
• Rotatable Bonds: 6