1-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-2-(1-benzylpiperidin-4-yl)ethan-1-one

• ChemBase ID: 822997
• Molecular Formular: C24H31N3O
• Molecular Mass: 377.52244
• Monoisotopic Mass: 377.24671263
• SMILES: N1(C(=O)CC2CCN(Cc3ccccc3)CC2)C[C@@H]([C@H](C1)N)c1ccccc1
• Canonical SMILES: O=C(N1C[C@@H]([C@H](C1)N)c1ccccc1)CC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C24H31N3O/c25-23-18-27(17-22(23)21-9-5-2-6-10-21)24(28)15-19-11-13-26(14-12-19)16-20-7-3-1-4-8-20/h1-10,19,22-23H,11-18,25H2/t22-,23+/m1/s1
• InChIKey: ADPWWFOAIIHGFP-PKTZIBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-2-(1-benzylpiperidin-4-yl)ethan-1-one
• IUPAC Traditional name: 1-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-2-(1-benzylpiperidin-4-yl)ethanone
• Synonyms: (3R*,4S*)-1-[(1-benzylpiperidin-4-yl)acetyl]-4-phenylpyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.4318044
• LogD (pH = 7.4): -0.44926912
• Log P: 2.5811098
• Molar Refractivity: 114.2011 cm^3
• Polarizability: 44.863213 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.05
• LOG S: -4.56
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 5