(1R,3S)-3-amino-N-[(3-methoxyphenyl)methyl]-N-(3-methoxypropyl)cyclohexane-1-carboxamide

• ChemBase ID: 669445
• Molecular Formular: C19H30N2O3
• Molecular Mass: 334.4531
• Monoisotopic Mass: 334.22564283
• SMILES: C(=O)(N(Cc1cc(OC)ccc1)CCCOC)[C@H]1C[C@@H](N)CCC1
• Canonical SMILES: COCCCN(C(=O)[C@@H]1CCC[C@@H](C1)N)Cc1cccc(c1)OC
• InChI: InChI=1S/C19H30N2O3/c1-23-11-5-10-21(14-15-6-3-9-18(12-15)24-2)19(22)16-7-4-8-17(20)13-16/h3,6,9,12,16-17H,4-5,7-8,10-11,13-14,20H2,1-2H3/t16-,17+/m1/s1
• InChIKey: VEASFQVLFIZESU-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-3-amino-N-[(3-methoxyphenyl)methyl]-N-(3-methoxypropyl)cyclohexane-1-carboxamide
• IUPAC Traditional name: (1R,3S)-3-amino-N-[(3-methoxyphenyl)methyl]-N-(3-methoxypropyl)cyclohexane-1-carboxamide
• Synonyms: (1R*,3S*)-3-amino-N-(3-methoxybenzyl)-N-(3-methoxypropyl)cyclohexanecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4077739
• LogD (pH = 7.4): -1.0039189
• Log P: 1.6167518
• Molar Refractivity: 95.7732 cm^3
• Polarizability: 37.63834 Å^3
• Polar Surface Area: 64.79 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.54
• LOG S: -2.95
• Polar Surface Area: 64.79 Å^2
• Rotatable Bonds: 8