ethyl 4-[(2S,4R)-4-amino-2-(methylcarbamoyl)pyrrolidin-1-yl]piperidine-1-carboxylate

• ChemBase ID: 499496
• Molecular Formular: C14H26N4O3
• Molecular Mass: 298.38124
• Monoisotopic Mass: 298.20049071
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)N)C1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1C[C@@H](C[C@H]1C(=O)NC)N
• InChI: InChI=1S/C14H26N4O3/c1-3-21-14(20)17-6-4-11(5-7-17)18-9-10(15)8-12(18)13(19)16-2/h10-12H,3-9,15H2,1-2H3,(H,16,19)/t10-,12+/m1/s1
• InChIKey: APGOOMOSWVOSAY-PWSUYJOCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[(2S,4R)-4-amino-2-(methylcarbamoyl)pyrrolidin-1-yl]piperidine-1-carboxylate
• IUPAC Traditional name: ethyl 4-[(2S,4R)-4-amino-2-(methylcarbamoyl)pyrrolidin-1-yl]piperidine-1-carboxylate
• Synonyms: ethyl 4-{(2S,4R)-4-amino-2-[(methylamino)carbonyl]pyrrolidin-1-yl}piperidine-1-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.479068
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.685248
• LogD (pH = 7.4): -3.2788222
• Log P: -1.3221399
• Molar Refractivity: 79.1478 cm^3
• Polarizability: 31.257689 Å^3
• Polar Surface Area: 87.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.39
• LOG S: -2.35
• Polar Surface Area: 87.9 Å^2
• Rotatable Bonds: 4