3-[(3S,4S)-4-methoxy-1-(propan-2-yl)pyrrolidin-3-yl]-1-[4-(pyridin-3-yloxy)phenyl]urea

• ChemBase ID: 839194
• Molecular Formular: C20H26N4O3
• Molecular Mass: 370.44544
• Monoisotopic Mass: 370.20049071
• SMILES: N1(C[C@H](NC(=O)Nc2ccc(Oc3cnccc3)cc2)[C@H](C1)OC)C(C)C
• Canonical SMILES: CO[C@H]1CN(C[C@@H]1NC(=O)Nc1ccc(cc1)Oc1cccnc1)C(C)C
• InChI: InChI=1S/C20H26N4O3/c1-14(2)24-12-18(19(13-24)26-3)23-20(25)22-15-6-8-16(9-7-15)27-17-5-4-10-21-11-17/h4-11,14,18-19H,12-13H2,1-3H3,(H2,22,23,25)/t18-,19-/m0/s1
• InChIKey: FLBHCPWOFNPCEE-OALUTQOASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3S,4S)-4-methoxy-1-(propan-2-yl)pyrrolidin-3-yl]-1-[4-(pyridin-3-yloxy)phenyl]urea
• IUPAC Traditional name: 3-[(3S,4S)-1-isopropyl-4-methoxypyrrolidin-3-yl]-1-[4-(pyridin-3-yloxy)phenyl]urea
• Synonyms: N-[(3S*,4S*)-1-isopropyl-4-methoxypyrrolidin-3-yl]-N'-[4-(pyridin-3-yloxy)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.001485
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.63716286
• LogD (pH = 7.4): 1.1832922
• Log P: 2.0767627
• Molar Refractivity: 104.1797 cm^3
• Polarizability: 40.155083 Å^3
• Polar Surface Area: 75.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.7
• LOG S: -4.21
• Polar Surface Area: 75.72 Å^2
• Rotatable Bonds: 6