1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-3-(4-chloro-1H-pyrazol-1-yl)propan-1-one

• ChemBase ID: 523111
• Molecular Formular: C13H19ClN4O
• Molecular Mass: 282.76916
• Monoisotopic Mass: 282.12473893
• SMILES: N1(C[C@H](C2CC2)[C@H](C1)N)C(=O)CCn1ncc(c1)Cl
• Canonical SMILES: Clc1cnn(c1)CCC(=O)N1C[C@@H]([C@H](C1)N)C1CC1
• InChI: InChI=1S/C13H19ClN4O/c14-10-5-16-18(6-10)4-3-13(19)17-7-11(9-1-2-9)12(15)8-17/h5-6,9,11-12H,1-4,7-8,15H2/t11-,12+/m1/s1
• InChIKey: VMILYJCLGHSDIH-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-3-(4-chloro-1H-pyrazol-1-yl)propan-1-one
• IUPAC Traditional name: 1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-3-(4-chloropyrazol-1-yl)propan-1-one
• Synonyms: (3R*,4S*)-1-[3-(4-chloro-1H-pyrazol-1-yl)propanoyl]-4-cyclopropylpyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.7200725
• LogD (pH = 7.4): -1.7158501
• Log P: 0.2589596
• Molar Refractivity: 84.446 cm^3
• Polarizability: 28.7641 Å^3
• Polar Surface Area: 64.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.01
• LOG S: -2.12
• Polar Surface Area: 64.15 Å^2
• Rotatable Bonds: 4