butyl N-[(3S,5S)-1-methyl-5-(morpholine-4-carbonyl)pyrrolidin-3-yl]carbamate

• ChemBase ID: 711609
• Molecular Formular: C15H27N3O4
• Molecular Mass: 313.39258
• Monoisotopic Mass: 313.20015636
• SMILES: C(=O)([C@H]1N(C[C@H](C1)NC(=O)OCCCC)C)N1CCOCC1
• Canonical SMILES: CCCCOC(=O)N[C@@H]1CN([C@@H](C1)C(=O)N1CCOCC1)C
• InChI: InChI=1S/C15H27N3O4/c1-3-4-7-22-15(20)16-12-10-13(17(2)11-12)14(19)18-5-8-21-9-6-18/h12-13H,3-11H2,1-2H3,(H,16,20)/t12-,13-/m0/s1
• InChIKey: KGKNHRXOZASUAJ-STQMWFEESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butyl N-[(3S,5S)-1-methyl-5-(morpholine-4-carbonyl)pyrrolidin-3-yl]carbamate
• IUPAC Traditional name: butyl N-[(3S,5S)-1-methyl-5-(morpholine-4-carbonyl)pyrrolidin-3-yl]carbamate
• Synonyms: butyl [(3S,5S)-1-methyl-5-(morpholin-4-ylcarbonyl)pyrrolidin-3-yl]carbamate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.634245
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.061836
• LogD (pH = 7.4): 0.12643915
• Log P: 0.21527293
• Molar Refractivity: 81.9655 cm^3
• Polarizability: 32.28668 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.01
• LOG S: -2.35
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 6