1-[3-(cyclopentyloxy)phenyl]-3-[(3S,4S)-4-methoxy-1-methylpyrrolidin-3-yl]urea

• ChemBase ID: 649773
• Molecular Formular: C18H27N3O3
• Molecular Mass: 333.42528
• Monoisotopic Mass: 333.20524174
• SMILES: C(=O)(N[C@@H]1[C@H](CN(C1)C)OC)Nc1cc(OC2CCCC2)ccc1
• Canonical SMILES: CO[C@H]1CN(C[C@@H]1NC(=O)Nc1cccc(c1)OC1CCCC1)C
• InChI: InChI=1S/C18H27N3O3/c1-21-11-16(17(12-21)23-2)20-18(22)19-13-6-5-9-15(10-13)24-14-7-3-4-8-14/h5-6,9-10,14,16-17H,3-4,7-8,11-12H2,1-2H3,(H2,19,20,22)/t16-,17-/m0/s1
• InChIKey: OXGPWDZRYXLGNO-IRXDYDNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(cyclopentyloxy)phenyl]-3-[(3S,4S)-4-methoxy-1-methylpyrrolidin-3-yl]urea
• IUPAC Traditional name: 1-[3-(cyclopentyloxy)phenyl]-3-[(3S,4S)-4-methoxy-1-methylpyrrolidin-3-yl]urea
• Synonyms: N-[3-(cyclopentyloxy)phenyl]-N'-[(3S*,4S*)-4-methoxy-1-methylpyrrolidin-3-yl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.113352
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.04775334
• LogD (pH = 7.4): 1.7496916
• Log P: 2.2177956
• Molar Refractivity: 93.8048 cm^3
• Polarizability: 36.20139 Å^3
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.57
• LOG S: -3.83
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 5