[(3R,4R)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)pyrrolidin-3-yl]methanol

• ChemBase ID: 658961
• Molecular Formular: C16H26N4O3S
• Molecular Mass: 354.46764
• Monoisotopic Mass: 354.17256171
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN2C[C@H](O[C@H](C2)C)C)c(nns1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1C[C@H](C)O[C@@H](C1)C)C(=O)c1snnc1C
• InChI: InChI=1S/C16H26N4O3S/c1-10-4-19(5-11(2)23-10)6-13-7-20(8-14(13)9-21)16(22)15-12(3)17-18-24-15/h10-11,13-14,21H,4-9H2,1-3H3/t10-,11+,13-,14-/m1/s1
• InChIKey: VXQXTFCIHKVIEJ-ZMJPVWNMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4R)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4R)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)pyrrolidin-3-yl]methanol
• Synonyms: {(3R*,4R*)-4-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]methyl}-1-[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]-3-pyrrolidinyl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.417323
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.325551
• LogD (pH = 7.4): -0.64022505
• Log P: -0.20731908
• Molar Refractivity: 93.3863 cm^3
• Polarizability: 35.441505 Å^3
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.98
• LOG S: -2.26
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 4