1-[(3S,4R)-1-(furan-2-ylmethyl)-4-(propan-2-yl)pyrrolidin-3-yl]-3,3-dimethylurea

• ChemBase ID: 856127
• Molecular Formular: C15H25N3O2
• Molecular Mass: 279.3779
• Monoisotopic Mass: 279.19467706
• SMILES: C(=O)(N[C@H]1[C@@H](CN(C1)Cc1occc1)C(C)C)N(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NC(=O)N(C)C)Cc1ccco1)C
• InChI: InChI=1S/C15H25N3O2/c1-11(2)13-9-18(8-12-6-5-7-20-12)10-14(13)16-15(19)17(3)4/h5-7,11,13-14H,8-10H2,1-4H3,(H,16,19)/t13-,14+/m0/s1
• InChIKey: WGZFWZFAGQJQSR-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3S,4R)-1-(furan-2-ylmethyl)-4-(propan-2-yl)pyrrolidin-3-yl]-3,3-dimethylurea
• IUPAC Traditional name: 1-[(3S,4R)-1-(furan-2-ylmethyl)-4-isopropylpyrrolidin-3-yl]-3,3-dimethylurea
• Synonyms: N'-[(3S*,4R*)-1-(2-furylmethyl)-4-isopropyl-3-pyrrolidinyl]-N,N-dimethylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.988575
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3980734
• LogD (pH = 7.4): 0.37573442
• Log P: 1.2696718
• Molar Refractivity: 78.9879 cm^3
• Polarizability: 30.592382 Å^3
• Polar Surface Area: 48.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.02
• LOG S: -2.96
• Polar Surface Area: 48.72 Å^2
• Rotatable Bonds: 4