1-[(3S,4R)-1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]-3,3-dimethylurea

• ChemBase ID: 457420
• Molecular Formular: C15H27N5O2
• Molecular Mass: 309.40718
• Monoisotopic Mass: 309.21647513
• SMILES: C(=O)(N[C@H]1[C@@H](CN(C1)Cc1nnc(o1)CC)C(C)C)N(C)C
• Canonical SMILES: CCc1nnc(o1)CN1C[C@H]([C@@H](C1)NC(=O)N(C)C)C(C)C
• InChI: InChI=1S/C15H27N5O2/c1-6-13-17-18-14(22-13)9-20-7-11(10(2)3)12(8-20)16-15(21)19(4)5/h10-12H,6-9H2,1-5H3,(H,16,21)/t11-,12+/m0/s1
• InChIKey: ZUIGJNDNTJVWAO-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3S,4R)-1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]-3,3-dimethylurea
• IUPAC Traditional name: 1-[(3S,4R)-1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-4-isopropylpyrrolidin-3-yl]-3,3-dimethylurea
• Synonyms: N'-{(3S*,4R*)-1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-4-isopropyl-3-pyrrolidinyl}-N,N-dimethylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.786181
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2903254
• LogD (pH = 7.4): -0.022976212
• Log P: 0.08763192
• Molar Refractivity: 85.9172 cm^3
• Polarizability: 32.473724 Å^3
• Polar Surface Area: 74.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.77
• LOG S: -2.97
• Polar Surface Area: 74.5 Å^2
• Rotatable Bonds: 5