methyl (2S,4R)-4-(dimethylamino)-1-[(1R,4S)-1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carbonyl]pyrrolidine-2-carboxylate

• ChemBase ID: 825564
• Molecular Formular: C18H28N2O5
• Molecular Mass: 352.42532
• Monoisotopic Mass: 352.19982201
• SMILES: [C@@]12(C(=O)N3[C@@H](C[C@H](C3)N(C)C)C(=O)OC)C(=O)O[C@@](C1(C)C)(CC2)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1C(=O)[C@@]12CC[C@](C2(C)C)(OC1=O)C)N(C)C
• InChI: InChI=1S/C18H28N2O5/c1-16(2)17(3)7-8-18(16,15(23)25-17)14(22)20-10-11(19(4)5)9-12(20)13(21)24-6/h11-12H,7-10H2,1-6H3/t11-,12+,17-,18+/m1/s1
• InChIKey: VNKUKHUKICGBQA-RTRLTSMRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4R)-4-(dimethylamino)-1-[(1R,4S)-1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carbonyl]pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4R)-4-(dimethylamino)-1-[(1R,4S)-1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-4-carbonyl]pyrrolidine-2-carboxylate
• Synonyms: methyl (2S,4R)-4-(dimethylamino)-1-{[(1R,4S)-1,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]hept-4-yl]carbonyl}pyrrolidine-2-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.6507087
• LogD (pH = 7.4): 0.12256359
• Log P: 0.9376872
• Molar Refractivity: 89.9486 cm^3
• Polarizability: 36.02935 Å^3
• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.63
• LOG S: -3.16
• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 4