1-(azepan-1-yl)-2-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]ethan-1-one

• ChemBase ID: 821080
• Molecular Formular: C21H33N3O
• Molecular Mass: 343.50622
• Monoisotopic Mass: 343.26236269
• SMILES: [C@@H]1([C@@H](CN(C1)CC(=O)N1CCCCCC1)N(C)C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)CC(=O)N1CCCCCC1
• InChI: InChI=1S/C21H33N3O/c1-17-8-10-18(11-9-17)19-14-23(15-20(19)22(2)3)16-21(25)24-12-6-4-5-7-13-24/h8-11,19-20H,4-7,12-16H2,1-3H3/t19-,20+/m0/s1
• InChIKey: JYKJKHRYVOZMCQ-VQTJNVASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(azepan-1-yl)-2-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]ethan-1-one
• IUPAC Traditional name: 1-(azepan-1-yl)-2-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]ethanone
• Synonyms: (3S*,4R*)-1-[2-(1-azepanyl)-2-oxoethyl]-N,N-dimethyl-4-(4-methylphenyl)-3-pyrrolidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.52980375
• LogD (pH = 7.4): 1.109264
• Log P: 2.6968925
• Molar Refractivity: 104.5696 cm^3
• Polarizability: 40.617767 Å^3
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.37
• LOG S: -4.58
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 4