(2R)-2-amino-1-(4-cyclopentyl-1,4-diazepan-1-yl)-2-phenylethan-1-one

• ChemBase ID: 757215
• Molecular Formular: C18H27N3O
• Molecular Mass: 301.42648
• Monoisotopic Mass: 301.2154125
• SMILES: C(=O)(N1CCN(C2CCCC2)CCC1)[C@@H](c1ccccc1)N
• Canonical SMILES: N[C@@H](C(=O)N1CCCN(CC1)C1CCCC1)c1ccccc1
• InChI: InChI=1S/C18H27N3O/c19-17(15-7-2-1-3-8-15)18(22)21-12-6-11-20(13-14-21)16-9-4-5-10-16/h1-3,7-8,16-17H,4-6,9-14,19H2/t17-/m1/s1
• InChIKey: CGTAESDADMVQJV-QGZVFWFLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-1-(4-cyclopentyl-1,4-diazepan-1-yl)-2-phenylethan-1-one
• IUPAC Traditional name: (2R)-2-amino-1-(4-cyclopentyl-1,4-diazepan-1-yl)-2-phenylethanone
• Synonyms: (1R)-2-(4-cyclopentyl-1,4-diazepan-1-yl)-2-oxo-1-phenylethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.3312583
• LogD (pH = 7.4): -0.1465446
• Log P: 1.6911446
• Molar Refractivity: 89.3056 cm^3
• Polarizability: 35.2387 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.65
• LOG S: -3.66
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 3