(3R,4S)-1-(4-chloro-1-methyl-1H-pyrrole-2-carbonyl)-4-propylpyrrolidin-3-amine

• ChemBase ID: 683540
• Molecular Formular: C13H20ClN3O
• Molecular Mass: 269.7704
• Monoisotopic Mass: 269.12948996
• SMILES: c1(C(=O)N2C[C@@H]([C@H](C2)N)CCC)n(cc(c1)Cl)C
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N)C(=O)c1cc(cn1C)Cl
• InChI: InChI=1S/C13H20ClN3O/c1-3-4-9-6-17(8-11(9)15)13(18)12-5-10(14)7-16(12)2/h5,7,9,11H,3-4,6,8,15H2,1-2H3/t9-,11-/m0/s1
• InChIKey: PUQOBWKZQOZTQN-ONGXEEELSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-1-(4-chloro-1-methyl-1H-pyrrole-2-carbonyl)-4-propylpyrrolidin-3-amine
• IUPAC Traditional name: (3R,4S)-1-(4-chloro-1-methylpyrrole-2-carbonyl)-4-propylpyrrolidin-3-amine
• Synonyms: (3R*,4S*)-1-[(4-chloro-1-methyl-1H-pyrrol-2-yl)carbonyl]-4-propylpyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3614055
• LogD (pH = 7.4): -0.36336982
• Log P: 1.6185231
• Molar Refractivity: 73.4024 cm^3
• Polarizability: 28.217232 Å^3
• Polar Surface Area: 51.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 0.63
• LOG S: -1.71
• Polar Surface Area: 51.26 Å^2
• Rotatable Bonds: 3