2-methylpropyl N-[(3R,5S)-5-[4-(pyridin-4-yl)piperazine-1-carbonyl]pyrrolidin-3-yl]carbamate

• ChemBase ID: 562185
• Molecular Formular: C19H29N5O3
• Molecular Mass: 375.46526
• Monoisotopic Mass: 375.22703981
• SMILES: C(=O)(N1CCN(c2ccncc2)CC1)[C@H]1NC[C@@H](C1)NC(=O)OCC(C)C
• Canonical SMILES: CC(COC(=O)N[C@H]1CN[C@@H](C1)C(=O)N1CCN(CC1)c1ccncc1)C
• InChI: InChI=1S/C19H29N5O3/c1-14(2)13-27-19(26)22-15-11-17(21-12-15)18(25)24-9-7-23(8-10-24)16-3-5-20-6-4-16/h3-6,14-15,17,21H,7-13H2,1-2H3,(H,22,26)/t15-,17+/m1/s1
• InChIKey: NNWHVOSPADJRFA-WBVHZDCISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylpropyl N-[(3R,5S)-5-[4-(pyridin-4-yl)piperazine-1-carbonyl]pyrrolidin-3-yl]carbamate
• IUPAC Traditional name: 2-methylpropyl N-[(3R,5S)-5-[4-(pyridin-4-yl)piperazine-1-carbonyl]pyrrolidin-3-yl]carbamate
• Synonyms: isobutyl {(3R,5S)-5-[(4-pyridin-4-ylpiperazin-1-yl)carbonyl]pyrrolidin-3-yl}carbamate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.483764
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.528858
• LogD (pH = 7.4): -1.9083902
• Log P: 0.49169698
• Molar Refractivity: 101.8586 cm^3
• Polarizability: 39.55436 Å^3
• Polar Surface Area: 86.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.74
• LOG S: -2.57
• Polar Surface Area: 86.8 Å^2
• Rotatable Bonds: 6