(1R,5S,6R,7S)-N-[3-(2,3-dihydro-1H-indol-1-yl)propyl]-3-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

• ChemBase ID: 864358
• Molecular Formular: C21H25N3O3
• Molecular Mass: 367.4415
• Monoisotopic Mass: 367.18959168
• SMILES: [C@H]12[C@@]3(O[C@H]([C@@H]2C(=O)NCCCN2c4c(CC2)cccc4)C=C3)CN(C1=O)C
• Canonical SMILES: O=C([C@H]1[C@@H]2C=C[C@]3([C@H]1C(=O)N(C3)C)O2)NCCCN1CCc2c1cccc2
• InChI: InChI=1S/C21H25N3O3/c1-23-13-21-9-7-16(27-21)17(18(21)20(23)26)19(25)22-10-4-11-24-12-8-14-5-2-3-6-15(14)24/h2-3,5-7,9,16-18H,4,8,10-13H2,1H3,(H,22,25)/t16-,17-,18+,21-/m0/s1
• InChIKey: NNBZPCAINFYOPU-UGNRZPKXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S,6R,7S)-N-[3-(2,3-dihydro-1H-indol-1-yl)propyl]-3-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide
• IUPAC Traditional name: (1R,5S,6R,7S)-N-[3-(2,3-dihydroindol-1-yl)propyl]-3-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide
• Synonyms: (1R*,5S*,6R*,7S*)-N-[3-(2,3-dihydro-1H-indol-1-yl)propyl]-3-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-ene-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.602937
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.52418095
• LogD (pH = 7.4): 0.5810993
• Log P: 0.58187544
• Molar Refractivity: 103.363 cm^3
• Polarizability: 38.98028 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.48
• LOG S: -3.14
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 5