(3S)-1-(2,3-dihydro-1H-inden-2-yl)-N,N-dimethylazepan-3-amine

• ChemBase ID: 693822
• Molecular Formular: C17H26N2
• Molecular Mass: 258.40174
• Monoisotopic Mass: 258.20959884
• SMILES: N1(C2Cc3c(C2)cccc3)C[C@@H](N(C)C)CCCC1
• Canonical SMILES: CN([C@H]1CCCCN(C1)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C17H26N2/c1-18(2)16-9-5-6-10-19(13-16)17-11-14-7-3-4-8-15(14)12-17/h3-4,7-8,16-17H,5-6,9-13H2,1-2H3/t16-/m0/s1
• InChIKey: WMPZIQPKRUITFL-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-1-(2,3-dihydro-1H-inden-2-yl)-N,N-dimethylazepan-3-amine
• IUPAC Traditional name: (3S)-1-(2,3-dihydro-1H-inden-2-yl)-N,N-dimethylazepan-3-amine
• Synonyms: (3S)-1-(2,3-dihydro-1H-inden-2-yl)-N,N-dimethylazepan-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.076758
• LogD (pH = 7.4): 0.2639974
• Log P: 3.2317371
• Molar Refractivity: 82.1668 cm^3
• Polarizability: 32.083607 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.37
• LOG S: -2.96
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 2