(1R,3R)-N1-(3,5-dichloropyridin-2-yl)cyclopentane-1,3-diamine

• ChemBase ID: 470242
• Molecular Formular: C10H13Cl2N3
• Molecular Mass: 246.13632
• Monoisotopic Mass: 245.04865279
• SMILES: c1(ncc(cc1Cl)Cl)N[C@H]1C[C@H](N)CC1
• Canonical SMILES: N[C@@H]1CC[C@H](C1)Nc1ncc(cc1Cl)Cl
• InChI: InChI=1S/C10H13Cl2N3/c11-6-3-9(12)10(14-5-6)15-8-2-1-7(13)4-8/h3,5,7-8H,1-2,4,13H2,(H,14,15)/t7-,8-/m1/s1
• InChIKey: MJJXSYWKMRKLJT-HTQZYQBOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3R)-N1-(3,5-dichloropyridin-2-yl)cyclopentane-1,3-diamine
• IUPAC Traditional name: (1R,3R)-N1-(3,5-dichloropyridin-2-yl)cyclopentane-1,3-diamine
• Synonyms: (1R*,3R*)-N-(3,5-dichloropyridin-2-yl)cyclopentane-1,3-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.326853
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.2020799
• LogD (pH = 7.4): -0.6861395
• Log P: 1.8192059
• Molar Refractivity: 63.7146 cm^3
• Polarizability: 24.372292 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.56
• LOG S: -2.17
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 2