2-[(3R,4S)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-4-propylpyrrolidin-1-yl]-1-(morpholin-4-yl)ethan-1-one

• ChemBase ID: 850799
• Molecular Formular: C16H27N5O2S
• Molecular Mass: 353.48288
• Monoisotopic Mass: 353.18854613
• SMILES: c1(sc(nn1)C)N[C@@H]1[C@H](CN(CC(=O)N2CCOCC2)C1)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1Nc1nnc(s1)C)CC(=O)N1CCOCC1
• InChI: InChI=1S/C16H27N5O2S/c1-3-4-13-9-20(11-15(22)21-5-7-23-8-6-21)10-14(13)17-16-19-18-12(2)24-16/h13-14H,3-11H2,1-2H3,(H,17,19)/t13-,14-/m0/s1
• InChIKey: ISJNVZQVDSCPKE-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3R,4S)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-4-propylpyrrolidin-1-yl]-1-(morpholin-4-yl)ethan-1-one
• IUPAC Traditional name: 2-[(3R,4S)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-4-propylpyrrolidin-1-yl]-1-(morpholin-4-yl)ethanone
• Synonyms: 5-methyl-N-{(3R*,4S*)-1-[2-(4-morpholinyl)-2-oxoethyl]-4-propyl-3-pyrrolidinyl}-1,3,4-thiadiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.522797
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.5314089
• LogD (pH = 7.4): 0.011281549
• Log P: 0.2635844
• Molar Refractivity: 96.4758 cm^3
• Polarizability: 36.10674 Å^3
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.7
• LOG S: -3.23
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 6