(1s,4s)-4-[4-(3-benzylpyrrolidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]cyclohexan-1-amine

• ChemBase ID: 459534
• Molecular Formular: C20H27N5O
• Molecular Mass: 353.46128
• Monoisotopic Mass: 353.22156051
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](N)CC1)C(=O)N1CC(Cc2ccccc2)CC1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)N1CCC(C1)Cc1ccccc1
• InChI: InChI=1S/C20H27N5O/c21-17-6-8-18(9-7-17)25-14-19(22-23-25)20(26)24-11-10-16(13-24)12-15-4-2-1-3-5-15/h1-5,14,16-18H,6-13,21H2/t16?,17-,18+
• InChIKey: OWUXHUXUHWXPES-AYHJJNSGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1s,4s)-4-[4-(3-benzylpyrrolidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]cyclohexan-1-amine
• IUPAC Traditional name: (1s,4s)-4-[4-(3-benzylpyrrolidine-1-carbonyl)-1,2,3-triazol-1-yl]cyclohexan-1-amine
• Synonyms: (cis-4-{4-[(3-benzylpyrrolidin-1-yl)carbonyl]-1H-1,2,3-triazol-1-yl}cyclohexyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6690166
• LogD (pH = 7.4): -0.38226458
• Log P: 2.358886
• Molar Refractivity: 112.868 cm^3
• Polarizability: 38.94203 Å^3
• Polar Surface Area: 77.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.71
• LOG S: -2.38
• Polar Surface Area: 77.04 Å^2
• Rotatable Bonds: 4