(3S,4R)-1-(2,6-dimethoxypyridine-3-carbonyl)-4-(4-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine

• ChemBase ID: 313779
• Molecular Formular: C21H27N3O4
• Molecular Mass: 385.45678
• Monoisotopic Mass: 385.20015636
• SMILES: N1(C(=O)c2c(nc(cc2)OC)OC)C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)C(=O)c1ccc(nc1OC)OC
• InChI: InChI=1S/C21H27N3O4/c1-23(2)18-13-24(12-17(18)14-6-8-15(26-3)9-7-14)21(25)16-10-11-19(27-4)22-20(16)28-5/h6-11,17-18H,12-13H2,1-5H3/t17-,18+/m0/s1
• InChIKey: WAPJZGFZGUSSCS-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-(2,6-dimethoxypyridine-3-carbonyl)-4-(4-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine
• IUPAC Traditional name: (3S,4R)-1-(2,6-dimethoxypyridine-3-carbonyl)-4-(4-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine
• Synonyms: (3S*,4R*)-1-[(2,6-dimethoxypyridin-3-yl)carbonyl]-4-(4-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.528003
• LogD (pH = 7.4): 1.2228113
• Log P: 2.349441
• Molar Refractivity: 107.8866 cm^3
• Polarizability: 41.275234 Å^3
• Polar Surface Area: 64.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.63
• LOG S: -4.26
• Polar Surface Area: 64.13 Å^2
• Rotatable Bonds: 6