1-benzyl-N-(cyclohex-1-en-1-ylmethyl)pyrrolidin-3-amine

• ChemBase ID: 456906
• Molecular Formular: C18H26N2
• Molecular Mass: 270.41244
• Monoisotopic Mass: 270.20959884
• SMILES: N1(Cc2ccccc2)CC(NCC2=CCCCC2)CC1
• Canonical SMILES: C1CCC(=CC1)CNC1CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C18H26N2/c1-3-7-16(8-4-1)13-19-18-11-12-20(15-18)14-17-9-5-2-6-10-17/h2,5-7,9-10,18-19H,1,3-4,8,11-15H2
• InChIKey: CTXBDTBRQWJTAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-N-(cyclohex-1-en-1-ylmethyl)pyrrolidin-3-amine
• IUPAC Traditional name: 1-benzyl-N-(cyclohex-1-en-1-ylmethyl)pyrrolidin-3-amine
• Synonyms: 1-benzyl-N-(cyclohex-1-en-1-ylmethyl)pyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.79596114
• LogD (pH = 7.4): 1.0652463
• Log P: 3.2850986
• Molar Refractivity: 86.4097 cm^3
• Polarizability: 33.860176 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.08
• LOG S: -3.65
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 5