(1R,2s,3S,6R,7r,8S)-N-[3-(1H-imidazol-1-yl)propyl]-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodecane-2-carboxamide

• ChemBase ID: 708552
• Molecular Formular: C17H23N3O3
• Molecular Mass: 317.38282
• Monoisotopic Mass: 317.17394161
• SMILES: [C@]12([C@@H]([C@@H]3O[C@H]1CC3)[C@H]1O[C@@H]2CC1)C(=O)NCCCn1cncc1
• Canonical SMILES: O=C([C@]12[C@H]3CC[C@@H]([C@@H]2[C@@H]2O[C@H]1CC2)O3)NCCCn1cncc1
• InChI: InChI=1S/C17H23N3O3/c21-16(19-6-1-8-20-9-7-18-10-20)17-13-4-2-11(22-13)15(17)12-3-5-14(17)23-12/h7,9-15H,1-6,8H2,(H,19,21)/t11-,12+,13+,14-,15+,17+
• InChIKey: HHKOGQJDHHPPBP-MHXFCSLUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2s,3S,6R,7r,8S)-N-[3-(1H-imidazol-1-yl)propyl]-11,12-dioxatetracyclo[6.2.1.1^3,^6.0^2,^7]dodecane-2-carboxamide
• IUPAC Traditional name: (1R,2s,3S,6R,7r,8S)-N-[3-(imidazol-1-yl)propyl]-11,12-dioxatetracyclo[6.2.1.1^3,^6.0^2,^7]dodecane-2-carboxamide
• Synonyms: (1R*,4S*,5R*,8S*)-N-[3-(1H-imidazol-1-yl)propyl]octahydro-1,4:5,8-diepoxynaphthalene-4a(2H)-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.33
• LOG S: -2.54
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 5

JChem

• H Donor: 1
• LogD (pH = 5.5): -0.7827564
• LogD (pH = 7.4): -0.31858552
• Log P: -0.24992014
• Molar Refractivity: 82.9941 cm^3
• Polarizability: 32.64629 Å^3
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.320294
• H Acceptors: 4