4-({[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]amino}methyl)benzene-1-sulfonamide

• ChemBase ID: 680822
• Molecular Formular: C17H27N3O2S
• Molecular Mass: 337.48018
• Monoisotopic Mass: 337.18239812
• SMILES: S(=O)(=O)(c1ccc(cc1)CNC[C@H]1[C@@H]2N(CCC1)CCCC2)N
• Canonical SMILES: NS(=O)(=O)c1ccc(cc1)CNC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C17H27N3O2S/c18-23(21,22)16-8-6-14(7-9-16)12-19-13-15-4-3-11-20-10-2-1-5-17(15)20/h6-9,15,17,19H,1-5,10-13H2,(H2,18,21,22)/t15-,17+/m0/s1
• InChIKey: ZHYCJFJCXGNXDJ-DOTOQJQBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]amino}methyl)benzene-1-sulfonamide
• IUPAC Traditional name: 4-({[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]amino}methyl)benzenesulfonamide
• Synonyms: 4-({[(1S,9aR)-octahydro-2H-quinolizin-1-ylmethyl]amino}methyl)benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.40611
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.9313402
• LogD (pH = 7.4): -1.3887836
• Log P: 1.1401175
• Molar Refractivity: 93.4464 cm^3
• Polarizability: 37.446213 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.09
• LOG S: -1.59
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 5