(3S,4R)-1-[3-(azepan-1-ylmethyl)benzoyl]-N,N-dimethyl-4-(propan-2-yl)pyrrolidin-3-amine

• ChemBase ID: 461462
• Molecular Formular: C23H37N3O
• Molecular Mass: 371.55938
• Monoisotopic Mass: 371.29366282
• SMILES: N1(C(=O)c2cc(CN3CCCCCC3)ccc2)C[C@H]([C@@H](C1)N(C)C)C(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1N(C)C)C(=O)c1cccc(c1)CN1CCCCCC1)C
• InChI: InChI=1S/C23H37N3O/c1-18(2)21-16-26(17-22(21)24(3)4)23(27)20-11-9-10-19(14-20)15-25-12-7-5-6-8-13-25/h9-11,14,18,21-22H,5-8,12-13,15-17H2,1-4H3/t21-,22+/m0/s1
• InChIKey: LTDWSBMMDNBHJJ-FCHUYYIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-[3-(azepan-1-ylmethyl)benzoyl]-N,N-dimethyl-4-(propan-2-yl)pyrrolidin-3-amine
• IUPAC Traditional name: (3S,4R)-1-[3-(azepan-1-ylmethyl)benzoyl]-4-isopropyl-N,N-dimethylpyrrolidin-3-amine
• Synonyms: (3S*,4R*)-1-[3-(1-azepanylmethyl)benzoyl]-4-isopropyl-N,N-dimethyl-3-pyrrolidinamine

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.6132085
• LogD (pH = 7.4): 0.6343339
• Log P: 3.6853275
• Molar Refractivity: 114.3672 cm^3
• Polarizability: 44.239998 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 0
• Log P: 2.56
• LOG S: -4.09