(1s,4s)-4-({cyclopropyl[(3-methoxyphenyl)methyl]amino}methyl)cyclohexan-1-amine

• ChemBase ID: 863799
• Molecular Formular: C18H28N2O
• Molecular Mass: 288.42772
• Monoisotopic Mass: 288.22016353
• SMILES: N(C1CC1)(Cc1cc(OC)ccc1)C[C@@H]1CC[C@H](N)CC1
• Canonical SMILES: COc1cccc(c1)CN(C1CC1)C[C@@H]1CC[C@@H](CC1)N
• InChI: InChI=1S/C18H28N2O/c1-21-18-4-2-3-15(11-18)13-20(17-9-10-17)12-14-5-7-16(19)8-6-14/h2-4,11,14,16-17H,5-10,12-13,19H2,1H3/t14-,16+
• InChIKey: DMCXOZZPVMMTMT-FZNQNYSPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1s,4s)-4-({cyclopropyl[(3-methoxyphenyl)methyl]amino}methyl)cyclohexan-1-amine
• IUPAC Traditional name: (1s,4s)-4-({cyclopropyl[(3-methoxyphenyl)methyl]amino}methyl)cyclohexan-1-amine
• Synonyms: [(cis-4-aminocyclohexyl)methyl]cyclopropyl(3-methoxybenzyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.5975058
• LogD (pH = 7.4): -2.1250722
• Log P: 2.8432188
• Molar Refractivity: 87.3471 cm^3
• Polarizability: 34.725586 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: 2.86
• LOG S: -2.74
• Polar Surface Area: 38.49 Å^2
• Rotatable Bonds: 6