propan-2-yl N-{[(3S,4S)-3-hydroxy-1-(1-hydroxycyclopentanecarbonyl)piperidin-4-yl]methyl}carbamate

• ChemBase ID: 569574
• Molecular Formular: C16H28N2O5
• Molecular Mass: 328.40392
• Monoisotopic Mass: 328.19982201
• SMILES: N1(C(=O)C2(O)CCCC2)C[C@H]([C@H](CNC(=O)OC(C)C)CC1)O
• Canonical SMILES: CC(OC(=O)NC[C@@H]1CCN(C[C@H]1O)C(=O)C1(O)CCCC1)C
• InChI: InChI=1S/C16H28N2O5/c1-11(2)23-15(21)17-9-12-5-8-18(10-13(12)19)14(20)16(22)6-3-4-7-16/h11-13,19,22H,3-10H2,1-2H3,(H,17,21)/t12-,13+/m0/s1
• InChIKey: DPUBSVPPUYINSZ-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl N-{[(3S,4S)-3-hydroxy-1-(1-hydroxycyclopentanecarbonyl)piperidin-4-yl]methyl}carbamate
• IUPAC Traditional name: isopropyl N-{[(3S,4S)-3-hydroxy-1-(1-hydroxycyclopentanecarbonyl)piperidin-4-yl]methyl}carbamate
• Synonyms: isopropyl ({(3S*,4S*)-3-hydroxy-1-[(1-hydroxycyclopentyl)carbonyl]piperidin-4-yl}methyl)carbamate

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 99.1 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 3
• Log P: -0.06
• LOG S: -2.85

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 12.800229
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.032617133
• LogD (pH = 7.4): 0.03261543
• Log P: 0.032617155
• Molar Refractivity: 84.1118 cm^3
• Polarizability: 33.18107 Å^3
• Polar Surface Area: 99.1 Å^2