methyl N-{2-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl}carbamate

• ChemBase ID: 534007
• Molecular Formular: C16H22N2O5
• Molecular Mass: 322.35628
• Monoisotopic Mass: 322.15287181
• SMILES: N1(C(=O)CNC(=O)OC)CC(c2c(ccc(c2)OC)OC)CC1
• Canonical SMILES: COC(=O)NCC(=O)N1CCC(C1)c1cc(OC)ccc1OC
• InChI: InChI=1S/C16H22N2O5/c1-21-12-4-5-14(22-2)13(8-12)11-6-7-18(10-11)15(19)9-17-16(20)23-3/h4-5,8,11H,6-7,9-10H2,1-3H3,(H,17,20)
• InChIKey: YTONLMJDMVJIHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl N-{2-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl}carbamate
• IUPAC Traditional name: methyl N-{2-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl}carbamate
• Synonyms: methyl {2-[3-(2,5-dimethoxyphenyl)-1-pyrrolidinyl]-2-oxoethyl}carbamate (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.191241
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5203034
• LogD (pH = 7.4): 0.52030283
• Log P: 0.5203034
• Molar Refractivity: 83.7204 cm^3
• Polarizability: 32.538357 Å^3
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.46
• LOG S: -2.8
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 6