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

• ChemBase ID: 350146
• Molecular Formular: C19H26N4O3
• Molecular Mass: 358.43474
• Monoisotopic Mass: 358.20049071
• SMILES: [C@H]12[C@@H](C(=O)N(Cc3ccncc3)CC)[C@H]3O[C@]1(CN(C2=O)CCN)CC3
• Canonical SMILES: NCCN1C[C@]23[C@@H](C1=O)[C@H]([C@@H](O3)CC2)C(=O)N(Cc1ccncc1)CC
• InChI: InChI=1S/C19H26N4O3/c1-2-22(11-13-4-8-21-9-5-13)17(24)15-14-3-6-19(26-14)12-23(10-7-20)18(25)16(15)19/h4-5,8-9,14-16H,2-3,6-7,10-12,20H2,1H3/t14-,15-,16+,19-/m0/s1
• InChIKey: CJJFCBQWIIKGRF-GGXPGOJBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.122513
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.1371894
• LogD (pH = 7.4): -2.8294969
• Log P: -1.0873299
• Molar Refractivity: 95.9126 cm^3
• Polarizability: 37.682404 Å^3
• Polar Surface Area: 88.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.45
• LOG S: -1.44
• Polar Surface Area: 88.76 Å^2
• Rotatable Bonds: 6