(1s,4s)-4-({cyclopropyl[(3-methylthiophen-2-yl)methyl]amino}methyl)cyclohexan-1-amine

• ChemBase ID: 393118
• Molecular Formular: C16H26N2S
• Molecular Mass: 278.45604
• Monoisotopic Mass: 278.18166984
• SMILES: c1(CN(C2CC2)C[C@@H]2CC[C@H](N)CC2)c(ccs1)C
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)CN(C1CC1)Cc1sccc1C
• InChI: InChI=1S/C16H26N2S/c1-12-8-9-19-16(12)11-18(15-6-7-15)10-13-2-4-14(17)5-3-13/h8-9,13-15H,2-7,10-11,17H2,1H3/t13-,14+
• InChIKey: ABABLRMNRQKYIQ-OKILXGFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1s,4s)-4-({cyclopropyl[(3-methylthiophen-2-yl)methyl]amino}methyl)cyclohexan-1-amine
• IUPAC Traditional name: (1s,4s)-4-({cyclopropyl[(3-methylthiophen-2-yl)methyl]amino}methyl)cyclohexan-1-amine
• Synonyms: [(cis-4-aminocyclohexyl)methyl]cyclopropyl[(3-methyl-2-thienyl)methyl]amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.0569456
• LogD (pH = 7.4): -1.8308098
• Log P: 3.427193
• Molar Refractivity: 82.815 cm^3
• Polarizability: 32.596325 Å^3
• Polar Surface Area: 29.26 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: 3.08
• LOG S: -2.85
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 5