(3S,4R)-1-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-N,N-dimethyl-4-propylpyrrolidin-3-amine

• ChemBase ID: 395394
• Molecular Formular: C18H31N3O
• Molecular Mass: 305.45824
• Monoisotopic Mass: 305.24671263
• SMILES: N1(C[C@H]([C@@H](C1)N(C)C)CCC)Cc1c(c(c(cn1)C)OC)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1N(C)C)Cc1ncc(c(c1C)OC)C
• InChI: InChI=1S/C18H31N3O/c1-7-8-15-10-21(12-17(15)20(4)5)11-16-14(3)18(22-6)13(2)9-19-16/h9,15,17H,7-8,10-12H2,1-6H3/t15-,17-/m1/s1
• InChIKey: OCILVDOGBORIHI-NVXWUHKLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-N,N-dimethyl-4-propylpyrrolidin-3-amine
• IUPAC Traditional name: (3S,4R)-1-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-N,N-dimethyl-4-propylpyrrolidin-3-amine
• Synonyms: (3S*,4R*)-1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-N,N-dimethyl-4-propyl-3-pyrrolidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.3958517
• LogD (pH = 7.4): 0.6279929
• Log P: 2.982921
• Molar Refractivity: 92.6713 cm^3
• Polarizability: 36.228848 Å^3
• Polar Surface Area: 28.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.71
• LOG S: -2.73
• Polar Surface Area: 28.6 Å^2
• Rotatable Bonds: 6