3-[(3S,4S)-4-methoxy-1-(propan-2-yl)pyrrolidin-3-yl]-1-(6-methyl-2H-1,3-benzodioxol-5-yl)urea

• ChemBase ID: 587685
• Molecular Formular: C17H25N3O4
• Molecular Mass: 335.3981
• Monoisotopic Mass: 335.1845063
• SMILES: N1(C[C@H](NC(=O)Nc2cc3c(cc2C)OCO3)[C@H](C1)OC)C(C)C
• Canonical SMILES: CO[C@H]1CN(C[C@@H]1NC(=O)Nc1cc2OCOc2cc1C)C(C)C
• InChI: InChI=1S/C17H25N3O4/c1-10(2)20-7-13(16(8-20)22-4)19-17(21)18-12-6-15-14(5-11(12)3)23-9-24-15/h5-6,10,13,16H,7-9H2,1-4H3,(H2,18,19,21)/t13-,16-/m0/s1
• InChIKey: JKCYVCOKAFVYDR-BBRMVZONSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3S,4S)-4-methoxy-1-(propan-2-yl)pyrrolidin-3-yl]-1-(6-methyl-2H-1,3-benzodioxol-5-yl)urea
• IUPAC Traditional name: 3-[(3S,4S)-1-isopropyl-4-methoxypyrrolidin-3-yl]-1-(6-methyl-2H-1,3-benzodioxol-5-yl)urea
• Synonyms: N-[(3S*,4S*)-1-isopropyl-4-methoxypyrrolidin-3-yl]-N'-(6-methyl-1,3-benzodioxol-5-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.752039
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.73596454
• LogD (pH = 7.4): 1.0378642
• Log P: 1.9308027
• Molar Refractivity: 90.9039 cm^3
• Polarizability: 34.98414 Å^3
• Polar Surface Area: 72.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.4
• LOG S: -3.69
• Polar Surface Area: 72.06 Å^2
• Rotatable Bonds: 4