3,3-dimethyl-1-[(3S,4R)-4-(propan-2-yl)-1-[(1-propyl-1H-imidazol-2-yl)methyl]pyrrolidin-3-yl]urea

• ChemBase ID: 862796
• Molecular Formular: C17H31N5O
• Molecular Mass: 321.46094
• Monoisotopic Mass: 321.25286064
• SMILES: C(=O)(N[C@H]1[C@@H](CN(Cc2n(ccn2)CCC)C1)C(C)C)N(C)C
• Canonical SMILES: CCCn1ccnc1CN1C[C@H]([C@@H](C1)NC(=O)N(C)C)C(C)C
• InChI: InChI=1S/C17H31N5O/c1-6-8-22-9-7-18-16(22)12-21-10-14(13(2)3)15(11-21)19-17(23)20(4)5/h7,9,13-15H,6,8,10-12H2,1-5H3,(H,19,23)/t14-,15+/m0/s1
• InChIKey: SKYFWQPXJSGCIM-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-dimethyl-1-[(3S,4R)-4-(propan-2-yl)-1-[(1-propyl-1H-imidazol-2-yl)methyl]pyrrolidin-3-yl]urea
• IUPAC Traditional name: 1-[(3S,4R)-4-isopropyl-1-[(1-propylimidazol-2-yl)methyl]pyrrolidin-3-yl]-3,3-dimethylurea
• Synonyms: N'-{(3S*,4R*)-4-isopropyl-1-[(1-propyl-1H-imidazol-2-yl)methyl]-3-pyrrolidinyl}-N,N-dimethylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.400657
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.24834518
• LogD (pH = 7.4): 1.0884527
• Log P: 1.267128
• Molar Refractivity: 93.0481 cm^3
• Polarizability: 35.983364 Å^3
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.4
• LOG S: -3.59
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 6