3-[(3S,4S)-4-methoxy-1-methylpyrrolidin-3-yl]-1-[6-(2-methoxyphenoxy)pyridin-3-yl]urea

• ChemBase ID: 863402
• Molecular Formular: C19H24N4O4
• Molecular Mass: 372.41826
• Monoisotopic Mass: 372.17975527
• SMILES: C(=O)(N[C@@H]1[C@H](CN(C1)C)OC)Nc1cnc(Oc2c(OC)cccc2)cc1
• Canonical SMILES: CO[C@H]1CN(C[C@@H]1NC(=O)Nc1ccc(nc1)Oc1ccccc1OC)C
• InChI: InChI=1S/C19H24N4O4/c1-23-11-14(17(12-23)26-3)22-19(24)21-13-8-9-18(20-10-13)27-16-7-5-4-6-15(16)25-2/h4-10,14,17H,11-12H2,1-3H3,(H2,21,22,24)/t14-,17-/m0/s1
• InChIKey: GYSLRFOIQCXBQU-YOEHRIQHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3S,4S)-4-methoxy-1-methylpyrrolidin-3-yl]-1-[6-(2-methoxyphenoxy)pyridin-3-yl]urea
• IUPAC Traditional name: 3-[(3S,4S)-4-methoxy-1-methylpyrrolidin-3-yl]-1-[6-(2-methoxyphenoxy)pyridin-3-yl]urea
• Synonyms: N-[(3S*,4S*)-4-methoxy-1-methylpyrrolidin-3-yl]-N'-[6-(2-methoxyphenoxy)pyridin-3-yl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.42983
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.41439095
• LogD (pH = 7.4): 1.2827668
• Log P: 1.740166
• Molar Refractivity: 101.789 cm^3
• Polarizability: 39.01451 Å^3
• Polar Surface Area: 84.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.3
• LOG S: -3.48
• Polar Surface Area: 84.95 Å^2
• Rotatable Bonds: 6