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

• ChemBase ID: 742145
• Molecular Formular: C17H22N4O3
• Molecular Mass: 330.38158
• Monoisotopic Mass: 330.16919058
• SMILES: [C@H]12[C@@]3(O[C@H]([C@@H]2C(=O)NCc2ncccc2)CC3)CN(C1=O)CCN
• Canonical SMILES: NCCN1C[C@]23[C@@H](C1=O)[C@H]([C@@H](O3)CC2)C(=O)NCc1ccccn1
• InChI: InChI=1S/C17H22N4O3/c18-6-8-21-10-17-5-4-12(24-17)13(14(17)16(21)23)15(22)20-9-11-3-1-2-7-19-11/h1-3,7,12-14H,4-6,8-10,18H2,(H,20,22)/t12-,13-,14+,17-/m0/s1
• InChIKey: XKVVVEXMCZCOQE-ZJOBFFGXSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.927729
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.5445795
• LogD (pH = 7.4): -3.3271194
• Log P: -1.586342
• Molar Refractivity: 85.7451 cm^3
• Polarizability: 34.013947 Å^3
• Polar Surface Area: 97.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.27
• LOG S: -0.54
• Polar Surface Area: 97.55 Å^2
• Rotatable Bonds: 5