3-[(1R,3R)-3-aminocyclopentyl]-1-(3-chloro-4-methoxyphenyl)urea

• ChemBase ID: 589208
• Molecular Formular: C13H18ClN3O2
• Molecular Mass: 283.75392
• Monoisotopic Mass: 283.10875451
• SMILES: C(=O)(Nc1cc(c(cc1)OC)Cl)N[C@H]1C[C@H](N)CC1
• Canonical SMILES: COc1ccc(cc1Cl)NC(=O)N[C@@H]1CC[C@H](C1)N
• InChI: InChI=1S/C13H18ClN3O2/c1-19-12-5-4-10(7-11(12)14)17-13(18)16-9-3-2-8(15)6-9/h4-5,7-9H,2-3,6,15H2,1H3,(H2,16,17,18)/t8-,9-/m1/s1
• InChIKey: RRNNOHXLHXEJRA-RKDXNWHRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1R,3R)-3-aminocyclopentyl]-1-(3-chloro-4-methoxyphenyl)urea
• IUPAC Traditional name: 3-[(1R,3R)-3-aminocyclopentyl]-1-(3-chloro-4-methoxyphenyl)urea
• Synonyms: N-[(1R*,3R*)-3-aminocyclopentyl]-N'-(3-chloro-4-methoxyphenyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.842089
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.6830093
• LogD (pH = 7.4): -1.1338539
• Log P: 1.3357676
• Molar Refractivity: 75.459 cm^3
• Polarizability: 28.942379 Å^3
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.56
• LOG S: -2.6
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 3