3-{[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]methyl}pyridin-2-amine

• ChemBase ID: 667135
• Molecular Formular: C13H20N4
• Molecular Mass: 232.3247
• Monoisotopic Mass: 232.16879666
• SMILES: N1(Cc2c(nccc2)N)C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: N[C@H]1CN(C[C@@H]1C1CC1)Cc1cccnc1N
• InChI: InChI=1S/C13H20N4/c14-12-8-17(7-11(12)9-3-4-9)6-10-2-1-5-16-13(10)15/h1-2,5,9,11-12H,3-4,6-8,14H2,(H2,15,16)/t11-,12+/m1/s1
• InChIKey: XBVKXMNKCJNTHQ-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]methyl}pyridin-2-amine
• IUPAC Traditional name: 3-{[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]methyl}pyridin-2-amine
• Synonyms: 3-{[(3R*,4S*)-3-amino-4-cyclopropyl-1-pyrrolidinyl]methyl}-2-pyridinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.8506553
• LogD (pH = 7.4): -1.9283891
• Log P: 0.3609052
• Molar Refractivity: 69.7379 cm^3
• Polarizability: 26.899874 Å^3
• Polar Surface Area: 68.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.28
• LOG S: -0.13
• Polar Surface Area: 68.17 Å^2
• Rotatable Bonds: 3