N-[(1R,3R)-3-aminocyclopentyl]-2-[methyl(pyridin-4-ylmethyl)amino]acetamide

• ChemBase ID: 506122
• Molecular Formular: C14H22N4O
• Molecular Mass: 262.35068
• Monoisotopic Mass: 262.17936134
• SMILES: C(=O)(N[C@H]1C[C@H](N)CC1)CN(Cc1ccncc1)C
• Canonical SMILES: CN(Cc1ccncc1)CC(=O)N[C@@H]1CC[C@H](C1)N
• InChI: InChI=1S/C14H22N4O/c1-18(9-11-4-6-16-7-5-11)10-14(19)17-13-3-2-12(15)8-13/h4-7,12-13H,2-3,8-10,15H2,1H3,(H,17,19)/t12-,13-/m1/s1
• InChIKey: ZHLGCAUBQDOXMS-CHWSQXEVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1R,3R)-3-aminocyclopentyl]-2-[methyl(pyridin-4-ylmethyl)amino]acetamide
• IUPAC Traditional name: N-[(1R,3R)-3-aminocyclopentyl]-2-[methyl(pyridin-4-ylmethyl)amino]acetamide
• Synonyms: N~1~-[(1R*,3R*)-3-aminocyclopentyl]-N~2~-methyl-N~2~-(pyridin-4-ylmethyl)glycinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.3649025
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.962645
• LogD (pH = 7.4): -3.1879895
• Log P: -0.62000555
• Molar Refractivity: 74.9439 cm^3
• Polarizability: 29.531475 Å^3
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.53
• LOG S: -0.67
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 5