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

• ChemBase ID: 724287
• Molecular Formular: C20H31N3O2S
• Molecular Mass: 377.54404
• Monoisotopic Mass: 377.21369825
• SMILES: N1(C[C@H]([C@H](NC(=O)N(C)C)C1)C(C)C)C(=O)CCSCc1ccccc1
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NC(=O)N(C)C)C(=O)CCSCc1ccccc1)C
• InChI: InChI=1S/C20H31N3O2S/c1-15(2)17-12-23(13-18(17)21-20(25)22(3)4)19(24)10-11-26-14-16-8-6-5-7-9-16/h5-9,15,17-18H,10-14H2,1-4H3,(H,21,25)/t17-,18+/m0/s1
• InChIKey: IWDYYLDICYQPKD-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3S,4R)-1-[3-(benzylsulfanyl)propanoyl]-4-(propan-2-yl)pyrrolidin-3-yl]-3,3-dimethylurea
• IUPAC Traditional name: 1-[(3S,4R)-1-[3-(benzylsulfanyl)propanoyl]-4-isopropylpyrrolidin-3-yl]-3,3-dimethylurea
• Synonyms: N'-{(3S*,4R*)-1-[3-(benzylthio)propanoyl]-4-isopropylpyrrolidin-3-yl}-N,N-dimethylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.255083
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3906846
• LogD (pH = 7.4): 2.3906848
• Log P: 2.3906848
• Molar Refractivity: 107.9986 cm^3
• Polarizability: 41.994446 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.41
• LOG S: -4.86
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 7