(1R,5S,8R)-8-(dimethylamino)-N-{4-[(2-methoxyethyl)carbamoyl]phenyl}-3-azabicyclo[3.2.1]octane-3-carboxamide

• ChemBase ID: 635508
• Molecular Formular: C20H30N4O3
• Molecular Mass: 374.4772
• Monoisotopic Mass: 374.23179084
• SMILES: N1(C(=O)Nc2ccc(C(=O)NCCOC)cc2)C[C@H]2[C@H]([C@@H](C1)CC2)N(C)C
• Canonical SMILES: COCCNC(=O)c1ccc(cc1)NC(=O)N1C[C@@H]2CC[C@H](C1)[C@@H]2N(C)C
• InChI: InChI=1S/C20H30N4O3/c1-23(2)18-15-4-5-16(18)13-24(12-15)20(26)22-17-8-6-14(7-9-17)19(25)21-10-11-27-3/h6-9,15-16,18H,4-5,10-13H2,1-3H3,(H,21,25)(H,22,26)/t15-,16+,18+
• InChIKey: GVQIVYFDSDILQD-VQFNDLOPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S,8R)-8-(dimethylamino)-N-{4-[(2-methoxyethyl)carbamoyl]phenyl}-3-azabicyclo[3.2.1]octane-3-carboxamide
• IUPAC Traditional name: (1R,5S,8R)-8-(dimethylamino)-N-{4-[(2-methoxyethyl)carbamoyl]phenyl}-3-azabicyclo[3.2.1]octane-3-carboxamide
• Synonyms: (8-syn)-8-(dimethylamino)-N-(4-{[(2-methoxyethyl)amino]carbonyl}phenyl)-3-azabicyclo[3.2.1]octane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.83174
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.5895402
• LogD (pH = 7.4): -1.7110354
• Log P: 0.873831
• Molar Refractivity: 106.8914 cm^3
• Polarizability: 40.205727 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.75
• LOG S: -2.57
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 6