(3R,4S)-1-(1-tert-butyl-1H-pyrrole-3-carbonyl)-4-propylpyrrolidin-3-amine

• ChemBase ID: 618585
• Molecular Formular: C16H27N3O
• Molecular Mass: 277.40508
• Monoisotopic Mass: 277.2154125
• SMILES: c1(C(=O)N2C[C@@H]([C@H](C2)N)CCC)cn(cc1)C(C)(C)C
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N)C(=O)c1ccn(c1)C(C)(C)C
• InChI: InChI=1S/C16H27N3O/c1-5-6-12-9-18(11-14(12)17)15(20)13-7-8-19(10-13)16(2,3)4/h7-8,10,12,14H,5-6,9,11,17H2,1-4H3/t12-,14-/m0/s1
• InChIKey: BIUZKNZUZNNTIN-JSGCOSHPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-1-(1-tert-butyl-1H-pyrrole-3-carbonyl)-4-propylpyrrolidin-3-amine
• IUPAC Traditional name: (3R,4S)-1-(1-tert-butylpyrrole-3-carbonyl)-4-propylpyrrolidin-3-amine
• Synonyms: (3R*,4S*)-1-[(1-tert-butyl-1H-pyrrol-3-yl)carbonyl]-4-propylpyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.83149445
• LogD (pH = 7.4): 0.16652234
• Log P: 2.148437
• Molar Refractivity: 82.5257 cm^3
• Polarizability: 31.845089 Å^3
• Polar Surface Area: 51.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.43
• LOG S: -2.44
• Polar Surface Area: 51.26 Å^2
• Rotatable Bonds: 4