(1s,4s)-4-{[(oxolan-2-ylmethyl)(propyl)amino]methyl}cyclohexan-1-amine

• ChemBase ID: 671379
• Molecular Formular: C15H30N2O
• Molecular Mass: 254.4115
• Monoisotopic Mass: 254.23581359
• SMILES: N(CC1OCCC1)(C[C@@H]1CC[C@H](N)CC1)CCC
• Canonical SMILES: CCCN(CC1CCCO1)C[C@@H]1CC[C@@H](CC1)N
• InChI: InChI=1S/C15H30N2O/c1-2-9-17(12-15-4-3-10-18-15)11-13-5-7-14(16)8-6-13/h13-15H,2-12,16H2,1H3/t13-,14+,15?
• InChIKey: WGXDIBNBNWNQRM-YIONKMFJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1s,4s)-4-{[(oxolan-2-ylmethyl)(propyl)amino]methyl}cyclohexan-1-amine
• IUPAC Traditional name: (1s,4s)-4-{[(oxolan-2-ylmethyl)(propyl)amino]methyl}cyclohexan-1-amine
• Synonyms: [(cis-4-aminocyclohexyl)methyl]propyl(tetrahydrofuran-2-ylmethyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.3978686
• LogD (pH = 7.4): -3.4148533
• Log P: 2.1087718
• Molar Refractivity: 76.5874 cm^3
• Polarizability: 30.657467 Å^3
• Polar Surface Area: 38.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.73
• LOG S: -1.53
• Polar Surface Area: 38.49 Å^2
• Rotatable Bonds: 6