3,3-dimethyl-1-[(3S,4R)-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-4-(propan-2-yl)pyrrolidin-3-yl]urea

• ChemBase ID: 708874
• Molecular Formular: C16H28N6O2
• Molecular Mass: 336.43252
• Monoisotopic Mass: 336.22737417
• SMILES: N1(C[C@H]([C@H](NC(=O)N(C)C)C1)C(C)C)C(=O)CCc1nc([nH]n1)C
• Canonical SMILES: Cc1[nH]nc(n1)CCC(=O)N1C[C@H]([C@@H](C1)NC(=O)N(C)C)C(C)C
• InChI: InChI=1S/C16H28N6O2/c1-10(2)12-8-22(9-13(12)18-16(24)21(4)5)15(23)7-6-14-17-11(3)19-20-14/h10,12-13H,6-9H2,1-5H3,(H,18,24)(H,17,19,20)/t12-,13+/m0/s1
• InChIKey: XZRHVINYRSYSNE-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-dimethyl-1-[(3S,4R)-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-4-(propan-2-yl)pyrrolidin-3-yl]urea
• IUPAC Traditional name: 1-[(3S,4R)-4-isopropyl-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]pyrrolidin-3-yl]-3,3-dimethylurea
• Synonyms: N'-{(3S*,4R*)-4-isopropyl-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-3-pyrrolidinyl}-N,N-dimethylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.131255
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.28024417
• LogD (pH = 7.4): 0.27327016
• Log P: 0.28104195
• Molar Refractivity: 92.4898 cm^3
• Polarizability: 34.832325 Å^3
• Polar Surface Area: 94.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.39
• LOG S: -1.99
• Polar Surface Area: 94.22 Å^2
• Rotatable Bonds: 5