N,N-dimethyl-3-{octahydro-1H-pyrrolo[1,2-a][1,4]diazepine-2-carbonyl}aniline

• ChemBase ID: 353038
• Molecular Formular: C17H25N3O
• Molecular Mass: 287.3999
• Monoisotopic Mass: 287.19976244
• SMILES: N1(C(=O)c2cc(N(C)C)ccc2)CC2N(CCC1)CCC2
• Canonical SMILES: O=C(c1cccc(c1)N(C)C)N1CCCN2C(C1)CCC2
• InChI: InChI=1S/C17H25N3O/c1-18(2)15-7-3-6-14(12-15)17(21)20-11-5-10-19-9-4-8-16(19)13-20/h3,6-7,12,16H,4-5,8-11,13H2,1-2H3
• InChIKey: CDZCFYJAFUARCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-3-{octahydro-1H-pyrrolo[1,2-a][1,4]diazepine-2-carbonyl}aniline
• IUPAC Traditional name: N,N-dimethyl-3-{octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl}aniline
• Synonyms: 3-(hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2(3H)-ylcarbonyl)-N,N-dimethylaniline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.6731277
• LogD (pH = 7.4): -0.5110228
• Log P: 1.751926
• Molar Refractivity: 87.4851 cm^3
• Polarizability: 32.784298 Å^3
• Polar Surface Area: 26.79 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: 1.82
• LOG S: -1.85
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 1