(1R,5R)-N,N-dimethyl-6-[3-(5-methylfuran-2-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase ID: 706438
• Molecular Formular: C22H27N3O3
• Molecular Mass: 381.46808
• Monoisotopic Mass: 381.20524174
• SMILES: N1(C(=O)c2cc(c3oc(cc3)C)ccc2)[C@H]2CN(C(=O)N(C)C)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1cccc(c1)c1ccc(o1)C)N(C)C
• InChI: InChI=1S/C22H27N3O3/c1-15-7-10-20(28-15)17-5-4-6-18(11-17)21(26)25-13-16-8-9-19(25)14-24(12-16)22(27)23(2)3/h4-7,10-11,16,19H,8-9,12-14H2,1-3H3/t16-,19+/m0/s1
• InChIKey: VPJVXTNDXVJDHU-QFBILLFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-N,N-dimethyl-6-[3-(5-methylfuran-2-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC Traditional name: (1R,5R)-N,N-dimethyl-6-[3-(5-methylfuran-2-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• Synonyms: (1R*,5R*)-N,N-dimethyl-6-[3-(5-methyl-2-furyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9361776
• LogD (pH = 7.4): 1.9361782
• Log P: 1.9361782
• Molar Refractivity: 108.2194 cm^3
• Polarizability: 42.039547 Å^3
• Polar Surface Area: 57.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.53
• LOG S: -4.14
• Polar Surface Area: 57.0 Å^2
• Rotatable Bonds: 2