(1S,9aR)-1-{[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]methyl}-octahydro-1H-quinolizine

• ChemBase ID: 774993
• Molecular Formular: C22H32N4S
• Molecular Mass: 384.58128
• Monoisotopic Mass: 384.23476804
• SMILES: c1(nc2c(s1)cccc2)N1CCN(C[C@H]2[C@@H]3N(CCC2)CCCC3)CCC1
• Canonical SMILES: C1CCN2[C@H](C1)[C@@H](CCC2)CN1CCCN(CC1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C22H32N4S/c1-2-10-21-19(8-1)23-22(27-21)26-14-6-11-24(15-16-26)17-18-7-5-13-25-12-4-3-9-20(18)25/h1-2,8,10,18,20H,3-7,9,11-17H2/t18-,20+/m0/s1
• InChIKey: PGZZAWJCSDYGBK-AZUAARDMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9aR)-1-{[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]methyl}-octahydro-1H-quinolizine
• IUPAC Traditional name: (1S,9aR)-1-{[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]methyl}-octahydro-1H-quinolizine
• Synonyms: (1S,9aR)-1-{[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]methyl}octahydro-2H-quinolizine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.2271063
• LogD (pH = 7.4): 1.413514
• Log P: 4.2519417
• Molar Refractivity: 113.9286 cm^3
• Polarizability: 45.267357 Å^3
• Polar Surface Area: 22.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.25
• LOG S: -4.62
• Polar Surface Area: 22.61 Å^2
• Rotatable Bonds: 3