1-[(3S,4R)-1-(2H-1,3-benzodioxole-5-carbonyl)-4-(propan-2-yl)pyrrolidin-3-yl]-3,3-dimethylurea

• ChemBase ID: 362976
• Molecular Formular: C18H25N3O4
• Molecular Mass: 347.4088
• Monoisotopic Mass: 347.1845063
• SMILES: N1(C(=O)c2cc3c(OCO3)cc2)C[C@H]([C@H](NC(=O)N(C)C)C1)C(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NC(=O)N(C)C)C(=O)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C18H25N3O4/c1-11(2)13-8-21(9-14(13)19-18(23)20(3)4)17(22)12-5-6-15-16(7-12)25-10-24-15/h5-7,11,13-14H,8-10H2,1-4H3,(H,19,23)/t13-,14+/m0/s1
• InChIKey: MSDHHEHMRZYISN-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3S,4R)-1-(2H-1,3-benzodioxole-5-carbonyl)-4-(propan-2-yl)pyrrolidin-3-yl]-3,3-dimethylurea
• IUPAC Traditional name: 1-[(3S,4R)-1-(2H-1,3-benzodioxole-5-carbonyl)-4-isopropylpyrrolidin-3-yl]-3,3-dimethylurea
• Synonyms: N'-[(3S*,4R*)-1-(1,3-benzodioxol-5-ylcarbonyl)-4-isopropyl-3-pyrrolidinyl]-N,N-dimethylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.681432
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.189254
• LogD (pH = 7.4): 1.1892543
• Log P: 1.1892543
• Molar Refractivity: 92.693 cm^3
• Polarizability: 35.702938 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.9
• LOG S: -2.5
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 3