(1R,5S,6R,7S)-3-(2-aminoethyl)-N-[(3-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxamide

• ChemBase ID: 563600
• Molecular Formular: C19H25N3O4
• Molecular Mass: 359.4195
• Monoisotopic Mass: 359.1845063
• SMILES: [C@H]12[C@@]3(O[C@H]([C@@H]2C(=O)NCc2cc(OC)ccc2)CC3)CN(C1=O)CCN
• Canonical SMILES: NCCN1C[C@]23[C@@H](C1=O)[C@H]([C@@H](O3)CC2)C(=O)NCc1cccc(c1)OC
• InChI: InChI=1S/C19H25N3O4/c1-25-13-4-2-3-12(9-13)10-21-17(23)15-14-5-6-19(26-14)11-22(8-7-20)18(24)16(15)19/h2-4,9,14-16H,5-8,10-11,20H2,1H3,(H,21,23)/t14-,15-,16+,19-/m0/s1
• InChIKey: FUGDXBVFPJHXJH-GGXPGOJBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S,6R,7S)-3-(2-aminoethyl)-N-[(3-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]decane-6-carboxamide
• IUPAC Traditional name: (1R,5S,6R,7S)-3-(2-aminoethyl)-N-[(3-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]decane-6-carboxamide
• Synonyms: (1R*,5S*,6R*,7S*)-3-(2-aminoethyl)-N-(3-methoxybenzyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0~1,5~]decane-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.257533
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.5480683
• LogD (pH = 7.4): -2.34836
• Log P: -0.60781276
• Molar Refractivity: 94.8874 cm^3
• Polarizability: 37.423164 Å^3
• Polar Surface Area: 93.89 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.14
• LOG S: -3.25
• Polar Surface Area: 93.89 Å^2
• Rotatable Bonds: 6