2-(2,5-dioxoimidazolidin-1-yl)-N-[(3R,4S)-4-propyl-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]acetamide

• ChemBase ID: 460463
• Molecular Formular: C18H25N5O3
• Molecular Mass: 359.4228
• Monoisotopic Mass: 359.19573969
• SMILES: N1(C(=O)NCC1=O)CC(=O)N[C@@H]1[C@H](CN(C1)Cc1ccncc1)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)CN1C(=O)CNC1=O)Cc1ccncc1
• InChI: InChI=1S/C18H25N5O3/c1-2-3-14-10-22(9-13-4-6-19-7-5-13)11-15(14)21-16(24)12-23-17(25)8-20-18(23)26/h4-7,14-15H,2-3,8-12H2,1H3,(H,20,26)(H,21,24)/t14-,15-/m0/s1
• InChIKey: FAMNZQYPJVIHRX-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,5-dioxoimidazolidin-1-yl)-N-[(3R,4S)-4-propyl-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: 2-(2,5-dioxoimidazolidin-1-yl)-N-[(3R,4S)-4-propyl-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]acetamide
• Synonyms: 2-(2,5-dioxo-1-imidazolidinyl)-N-[(3R*,4S*)-4-propyl-1-(4-pyridinylmethyl)-3-pyrrolidinyl]acetamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 2
• Log P: -0.66
• LOG S: -1.27
• Polar Surface Area: 94.64 Å^2
• Rotatable Bonds: 7
• H Acceptors: 5

JChem

• LogD (pH = 5.5): -3.1365998
• LogD (pH = 7.4): -1.3605156
• Log P: -0.4897197
• Molar Refractivity: 95.4061 cm^3
• Polarizability: 37.103474 Å^3
• Polar Surface Area: 94.64 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 12.140817
• H Acceptors: 5
• H Donor: 2