(3S,4R)-1-(cyclopropylmethyl)-N,N-dimethyl-4-(4-methylphenyl)pyrrolidin-3-amine

• ChemBase ID: 748566
• Molecular Formular: C17H26N2
• Molecular Mass: 258.40174
• Monoisotopic Mass: 258.20959884
• SMILES: [C@@H]1([C@@H](CN(C1)CC1CC1)N(C)C)c1ccc(cc1)C
• Canonical SMILES: CN([C@@H]1CN(C[C@H]1c1ccc(cc1)C)CC1CC1)C
• InChI: InChI=1S/C17H26N2/c1-13-4-8-15(9-5-13)16-11-19(10-14-6-7-14)12-17(16)18(2)3/h4-5,8-9,14,16-17H,6-7,10-12H2,1-3H3/t16-,17+/m0/s1
• InChIKey: KVMOPJSJYPFUFT-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-(cyclopropylmethyl)-N,N-dimethyl-4-(4-methylphenyl)pyrrolidin-3-amine
• IUPAC Traditional name: (3S,4R)-1-(cyclopropylmethyl)-N,N-dimethyl-4-(4-methylphenyl)pyrrolidin-3-amine
• Synonyms: (3S*,4R*)-1-(cyclopropylmethyl)-N,N-dimethyl-4-(4-methylphenyl)pyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.76766455
• LogD (pH = 7.4): 0.37782714
• Log P: 3.064142
• Molar Refractivity: 82.0684 cm^3
• Polarizability: 32.083427 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.83
• LOG S: -2.49
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 4