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

• ChemBase ID: 766290
• Molecular Formular: C17H27N3O3S
• Molecular Mass: 353.47958
• Monoisotopic Mass: 353.17731274
• SMILES: N1(C(=O)c2sc(cc2)COC)C[C@H]([C@H](NC(=O)N(C)C)C1)C(C)C
• Canonical SMILES: COCc1ccc(s1)C(=O)N1C[C@H]([C@@H](C1)NC(=O)N(C)C)C(C)C
• InChI: InChI=1S/C17H27N3O3S/c1-11(2)13-8-20(9-14(13)18-17(22)19(3)4)16(21)15-7-6-12(24-15)10-23-5/h6-7,11,13-14H,8-10H2,1-5H3,(H,18,22)/t13-,14+/m0/s1
• InChIKey: JTBICTXWNKXCOA-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3S,4R)-1-[5-(methoxymethyl)thiophene-2-carbonyl]-4-(propan-2-yl)pyrrolidin-3-yl]-3,3-dimethylurea
• IUPAC Traditional name: 1-[(3S,4R)-4-isopropyl-1-[5-(methoxymethyl)thiophene-2-carbonyl]pyrrolidin-3-yl]-3,3-dimethylurea
• Synonyms: N'-((3S*,4R*)-4-isopropyl-1-{[5-(methoxymethyl)-2-thienyl]carbonyl}-3-pyrrolidinyl)-N,N-dimethylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.693896
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4871182
• LogD (pH = 7.4): 1.4871184
• Log P: 1.4871184
• Molar Refractivity: 95.1672 cm^3
• Polarizability: 36.290108 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.55
• LOG S: -3.1
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 5