N-[(3R,4S)-1-(2-carbamoylethyl)-4-(propan-2-yl)pyrrolidin-3-yl]-2-ethoxybenzamide

• ChemBase ID: 488461
• Molecular Formular: C19H29N3O3
• Molecular Mass: 347.45186
• Monoisotopic Mass: 347.2208918
• SMILES: C(=O)(c1c(OCC)cccc1)N[C@@H]1[C@H](CN(C1)CCC(=O)N)C(C)C
• Canonical SMILES: CCOc1ccccc1C(=O)N[C@H]1CN(C[C@@H]1C(C)C)CCC(=O)N
• InChI: InChI=1S/C19H29N3O3/c1-4-25-17-8-6-5-7-14(17)19(24)21-16-12-22(10-9-18(20)23)11-15(16)13(2)3/h5-8,13,15-16H,4,9-12H2,1-3H3,(H2,20,23)(H,21,24)/t15-,16+/m1/s1
• InChIKey: COUIOCKPISKRHX-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-(2-carbamoylethyl)-4-(propan-2-yl)pyrrolidin-3-yl]-2-ethoxybenzamide
• IUPAC Traditional name: N-[(3R,4S)-1-(2-carbamoylethyl)-4-isopropylpyrrolidin-3-yl]-2-ethoxybenzamide
• Synonyms: N-[(3R*,4S*)-1-(3-amino-3-oxopropyl)-4-isopropyl-3-pyrrolidinyl]-2-ethoxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.22337
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8158122
• LogD (pH = 7.4): -0.17917548
• Log P: 1.33251
• Molar Refractivity: 98.0028 cm^3
• Polarizability: 37.947083 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.93
• LOG S: -2.53
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 8