1-[(3S,4R)-1-(1-tert-butyl-1H-pyrrole-3-carbonyl)-4-(propan-2-yl)pyrrolidin-3-yl]-3,3-dimethylurea

• ChemBase ID: 733779
• Molecular Formular: C19H32N4O2
• Molecular Mass: 348.48298
• Monoisotopic Mass: 348.25252628
• SMILES: c1(C(=O)N2C[C@H]([C@H](NC(=O)N(C)C)C2)C(C)C)cn(cc1)C(C)(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NC(=O)N(C)C)C(=O)c1ccn(c1)C(C)(C)C)C
• InChI: InChI=1S/C19H32N4O2/c1-13(2)15-11-22(12-16(15)20-18(25)21(6)7)17(24)14-8-9-23(10-14)19(3,4)5/h8-10,13,15-16H,11-12H2,1-7H3,(H,20,25)/t15-,16+/m0/s1
• InChIKey: ZZYSPDVRARMYCC-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3S,4R)-1-(1-tert-butyl-1H-pyrrole-3-carbonyl)-4-(propan-2-yl)pyrrolidin-3-yl]-3,3-dimethylurea
• IUPAC Traditional name: 1-[(3S,4R)-1-(1-tert-butylpyrrole-3-carbonyl)-4-isopropylpyrrolidin-3-yl]-3,3-dimethylurea
• Synonyms: N'-{(3S*,4R*)-1-[(1-tert-butyl-1H-pyrrol-3-yl)carbonyl]-4-isopropyl-3-pyrrolidinyl}-N,N-dimethylurea

CALCULATED PROPERTIES

JChem

• H Donor: 1
• LogD (pH = 5.5): 1.9235404
• LogD (pH = 7.4): 1.9235406
• Log P: 1.9235406
• Molar Refractivity: 100.3872 cm^3
• Polarizability: 38.194145 Å^3
• Polar Surface Area: 57.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 15.3833685
• H Acceptors: 2

供应商提供(Chembridge)

• H Donor: 1
• Log P: 1.71
• LOG S: -3.2
• Polar Surface Area: 57.58 Å^2
• Rotatable Bonds: 4
• H Acceptors: 2