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

• ChemBase ID: 402325
• Molecular Formular: C15H25N5O2S
• Molecular Mass: 339.4563
• Monoisotopic Mass: 339.17289607
• SMILES: c1(C(=O)N2C[C@H]([C@H](NC(=O)N(C)C)C2)C(C)C)c(nns1)CC
• Canonical SMILES: CCc1nnsc1C(=O)N1C[C@H]([C@@H](C1)NC(=O)N(C)C)C(C)C
• InChI: InChI=1S/C15H25N5O2S/c1-6-11-13(23-18-17-11)14(21)20-7-10(9(2)3)12(8-20)16-15(22)19(4)5/h9-10,12H,6-8H2,1-5H3,(H,16,22)/t10-,12+/m0/s1
• InChIKey: LMDXUSIXNIGUPM-CMPLNLGQSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.431752
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1191036
• LogD (pH = 7.4): 1.1191038
• Log P: 1.1191039
• Molar Refractivity: 90.2266 cm^3
• Polarizability: 33.83633 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.05
• LOG S: -2.57
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 4