(3S,4S)-1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-[4-(pyridin-2-yl)piperazin-1-yl]pyrrolidin-3-ol

• ChemBase ID: 838666
• Molecular Formular: C20H24N6OS
• Molecular Mass: 396.50916
• Monoisotopic Mass: 396.17323042
• SMILES: c12c(nsn1)ccc(c2)CN1C[C@H](N2CCN(c3ncccc3)CC2)[C@H](C1)O
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCN(CC1)c1ccccn1)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C20H24N6OS/c27-19-14-24(12-15-4-5-16-17(11-15)23-28-22-16)13-18(19)25-7-9-26(10-8-25)20-3-1-2-6-21-20/h1-6,11,18-19,27H,7-10,12-14H2/t18-,19-/m0/s1
• InChIKey: CDXIPNRNOXTUHD-OALUTQOASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-[4-(pyridin-2-yl)piperazin-1-yl]pyrrolidin-3-ol
• IUPAC Traditional name: (3S,4S)-1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-[4-(pyridin-2-yl)piperazin-1-yl]pyrrolidin-3-ol
• Synonyms: (3S*,4S*)-1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-[4-(2-pyridinyl)-1-piperazinyl]-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.184797
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.27413142
• LogD (pH = 7.4): 1.7969909
• Log P: 2.4498482
• Molar Refractivity: 111.4711 cm^3
• Polarizability: 43.41218 Å^3
• Polar Surface Area: 68.62 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: 1.87
• LOG S: -2.49
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 4