(3R,4S)-4-cyclopropyl-1-{4-[(4-methylpiperazin-1-yl)methyl]benzoyl}pyrrolidin-3-amine

• ChemBase ID: 549863
• Molecular Formular: C20H30N4O
• Molecular Mass: 342.4784
• Monoisotopic Mass: 342.2419616
• SMILES: N1(C(=O)c2ccc(CN3CCN(CC3)C)cc2)C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: CN1CCN(CC1)Cc1ccc(cc1)C(=O)N1C[C@@H]([C@H](C1)N)C1CC1
• InChI: InChI=1S/C20H30N4O/c1-22-8-10-23(11-9-22)12-15-2-4-17(5-3-15)20(25)24-13-18(16-6-7-16)19(21)14-24/h2-5,16,18-19H,6-14,21H2,1H3/t18-,19+/m1/s1
• InChIKey: YVGBQPDXAGBOIE-MOPGFXCFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-4-cyclopropyl-1-{4-[(4-methylpiperazin-1-yl)methyl]benzoyl}pyrrolidin-3-amine
• IUPAC Traditional name: (3R,4S)-4-cyclopropyl-1-{4-[(4-methylpiperazin-1-yl)methyl]benzoyl}pyrrolidin-3-amine
• Synonyms: (3R*,4S*)-4-cyclopropyl-1-{4-[(4-methylpiperazin-1-yl)methyl]benzoyl}pyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.740313
• LogD (pH = 7.4): -1.9635918
• Log P: 0.9581581
• Molar Refractivity: 101.8028 cm^3
• Polarizability: 39.495472 Å^3
• Polar Surface Area: 52.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.78
• LOG S: -2.34
• Polar Surface Area: 52.81 Å^2
• Rotatable Bonds: 4