N-[(3R,4S)-1-(carbamoylmethyl)-4-propylpyrrolidin-3-yl]-2,3-dimethoxybenzamide

• ChemBase ID: 776991
• Molecular Formular: C18H27N3O4
• Molecular Mass: 349.42468
• Monoisotopic Mass: 349.20015636
• SMILES: c1(C(=O)N[C@@H]2[C@H](CN(C2)CC(=O)N)CCC)c(c(OC)ccc1)OC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)c1cccc(c1OC)OC)CC(=O)N
• InChI: InChI=1S/C18H27N3O4/c1-4-6-12-9-21(11-16(19)22)10-14(12)20-18(23)13-7-5-8-15(24-2)17(13)25-3/h5,7-8,12,14H,4,6,9-11H2,1-3H3,(H2,19,22)(H,20,23)/t12-,14-/m0/s1
• InChIKey: CDLQWOIDIWNLGL-JSGCOSHPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-(carbamoylmethyl)-4-propylpyrrolidin-3-yl]-2,3-dimethoxybenzamide
• IUPAC Traditional name: N-[(3R,4S)-1-(carbamoylmethyl)-4-propylpyrrolidin-3-yl]-2,3-dimethoxybenzamide
• Synonyms: N-[(3R*,4S*)-1-(2-amino-2-oxoethyl)-4-propyl-3-pyrrolidinyl]-2,3-dimethoxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.900538
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.64825296
• LogD (pH = 7.4): 0.6258478
• Log P: 0.7385676
• Molar Refractivity: 95.0704 cm^3
• Polarizability: 36.805744 Å^3
• Polar Surface Area: 93.89 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.6
• LOG S: -2.26
• Polar Surface Area: 93.89 Å^2
• Rotatable Bonds: 8