[(3R,4R)-4-(azepan-1-ylmethyl)-1-(1,3-benzothiazole-6-carbonyl)pyrrolidin-3-yl]methanol

• ChemBase ID: 704162
• Molecular Formular: C20H27N3O2S
• Molecular Mass: 373.51228
• Monoisotopic Mass: 373.18239812
• SMILES: N1(C(=O)c2cc3scnc3cc2)C[C@H]([C@H](C1)CO)CN1CCCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCCC1)C(=O)c1ccc2c(c1)scn2
• InChI: InChI=1S/C20H27N3O2S/c24-13-17-12-23(11-16(17)10-22-7-3-1-2-4-8-22)20(25)15-5-6-18-19(9-15)26-14-21-18/h5-6,9,14,16-17,24H,1-4,7-8,10-13H2/t16-,17-/m1/s1
• InChIKey: VEIFPOLGBIXHRP-IAGOWNOFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4R)-4-(azepan-1-ylmethyl)-1-(1,3-benzothiazole-6-carbonyl)pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4R)-4-(azepan-1-ylmethyl)-1-(1,3-benzothiazole-6-carbonyl)pyrrolidin-3-yl]methanol
• Synonyms: [(3R*,4R*)-4-(azepan-1-ylmethyl)-1-(1,3-benzothiazol-6-ylcarbonyl)pyrrolidin-3-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.417324
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6717329
• LogD (pH = 7.4): -0.5752482
• Log P: 1.7606449
• Molar Refractivity: 104.6143 cm^3
• Polarizability: 41.244728 Å^3
• Polar Surface Area: 56.67 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: 1.01
• LOG S: -2.79
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 4