8-[(1R,2R,3S,4S)-3-aminobicyclo[2.2.1]heptane-2-carbonyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase ID: 846055
• Molecular Formular: C16H25N3O3
• Molecular Mass: 307.388
• Monoisotopic Mass: 307.18959168
• SMILES: [C@@H]1(C(=O)N2CCC3(OC(=O)N(C3)C)CC2)[C@H]2C[C@@H]([C@@H]1N)CC2
• Canonical SMILES: N[C@H]1[C@H]2CC[C@@H]([C@H]1C(=O)N1CCC3(CC1)OC(=O)N(C3)C)C2
• InChI: InChI=1S/C16H25N3O3/c1-18-9-16(22-15(18)21)4-6-19(7-5-16)14(20)12-10-2-3-11(8-10)13(12)17/h10-13H,2-9,17H2,1H3/t10-,11+,12-,13+/m1/s1
• InChIKey: DSGIKHHCTIJJMX-XQHKEYJVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(1R,2R,3S,4S)-3-aminobicyclo[2.2.1]heptane-2-carbonyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 8-[(1R,2R,3S,4S)-3-aminobicyclo[2.2.1]heptane-2-carbonyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• Synonyms: 8-{[(1R*,2R*,3S*,4S*)-3-aminobicyclo[2.2.1]hept-2-yl]carbonyl}-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.4203372
• LogD (pH = 7.4): -2.4377346
• Log P: -0.43819413
• Molar Refractivity: 80.518 cm^3
• Polarizability: 31.960085 Å^3
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.37
• LOG S: -1.76
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 1