N-{3-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropyl}-3-methoxybenzamide

• ChemBase ID: 653052
• Molecular Formular: C18H27N3O4
• Molecular Mass: 349.42468
• Monoisotopic Mass: 349.20015636
• SMILES: N1(C[C@@H](C[C@H]1CO)N(C)C)C(=O)CCNC(=O)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C(=O)NCCC(=O)N1C[C@@H](C[C@H]1CO)N(C)C
• InChI: InChI=1S/C18H27N3O4/c1-20(2)14-10-15(12-22)21(11-14)17(23)7-8-19-18(24)13-5-4-6-16(9-13)25-3/h4-6,9,14-15,22H,7-8,10-12H2,1-3H3,(H,19,24)/t14-,15+/m1/s1
• InChIKey: PKALABNWVZANJP-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropyl}-3-methoxybenzamide
• IUPAC Traditional name: N-{3-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropyl}-3-methoxybenzamide
• Synonyms: N-{3-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropyl}-3-methoxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.481319
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.2933195
• LogD (pH = 7.4): -1.5420245
• Log P: -0.4181921
• Molar Refractivity: 95.4441 cm^3
• Polarizability: 36.7472 Å^3
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.0
• LOG S: -2.6
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 7