1-[(2,6-dichloro-3,4-dimethoxyphenyl)methyl]-3-methoxypyrrolidine

• ChemBase ID: 608618
• Molecular Formular: C14H19Cl2NO3
• Molecular Mass: 320.21156
• Monoisotopic Mass: 319.07419883
• SMILES: c1(c(c(c(cc1Cl)OC)OC)Cl)CN1CC(CC1)OC
• Canonical SMILES: COC1CCN(C1)Cc1c(Cl)cc(c(c1Cl)OC)OC
• InChI: InChI=1S/C14H19Cl2NO3/c1-18-9-4-5-17(7-9)8-10-11(15)6-12(19-2)14(20-3)13(10)16/h6,9H,4-5,7-8H2,1-3H3
• InChIKey: MMUYBQZOKJHYHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2,6-dichloro-3,4-dimethoxyphenyl)methyl]-3-methoxypyrrolidine
• IUPAC Traditional name: 1-[(2,6-dichloro-3,4-dimethoxyphenyl)methyl]-3-methoxypyrrolidine
• Synonyms: 1-(2,6-dichloro-3,4-dimethoxybenzyl)-3-methoxypyrrolidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5954481
• LogD (pH = 7.4): 2.6474109
• Log P: 2.7086158
• Molar Refractivity: 80.7468 cm^3
• Polarizability: 31.725988 Å^3
• Polar Surface Area: 30.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.76
• LOG S: -2.88
• Polar Surface Area: 30.93 Å^2
• Rotatable Bonds: 5