3,3-dimethyl-1-[(3S,4R)-1-[2-(methylamino)-1,3-thiazole-4-carbonyl]-4-(propan-2-yl)pyrrolidin-3-yl]urea

• ChemBase ID: 624262
• Molecular Formular: C15H25N5O2S
• Molecular Mass: 339.4563
• Monoisotopic Mass: 339.17289607
• SMILES: c1(nc(sc1)NC)C(=O)N1C[C@H]([C@H](NC(=O)N(C)C)C1)C(C)C
• Canonical SMILES: CNc1scc(n1)C(=O)N1C[C@H]([C@@H](C1)NC(=O)N(C)C)C(C)C
• InChI: InChI=1S/C15H25N5O2S/c1-9(2)10-6-20(7-11(10)18-15(22)19(4)5)13(21)12-8-23-14(16-3)17-12/h8-11H,6-7H2,1-5H3,(H,16,17)(H,18,22)/t10-,11+/m0/s1
• InChIKey: AIMYQUKKFZEBDK-WDEREUQCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-dimethyl-1-[(3S,4R)-1-[2-(methylamino)-1,3-thiazole-4-carbonyl]-4-(propan-2-yl)pyrrolidin-3-yl]urea
• IUPAC Traditional name: 1-[(3S,4R)-4-isopropyl-1-[2-(methylamino)-1,3-thiazole-4-carbonyl]pyrrolidin-3-yl]-3,3-dimethylurea
• Synonyms: N'-((3S*,4R*)-4-isopropyl-1-{[2-(methylamino)-1,3-thiazol-4-yl]carbonyl}-3-pyrrolidinyl)-N,N-dimethylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.745364
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7676841
• LogD (pH = 7.4): 0.76769197
• Log P: 0.767692
• Molar Refractivity: 91.4296 cm^3
• Polarizability: 34.040577 Å^3
• Polar Surface Area: 77.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.15
• LOG S: -2.86
• Polar Surface Area: 77.57 Å^2
• Rotatable Bonds: 4