(1S,5R)-6-(cyclopropylmethyl)-3-[(5-ethylpyridin-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 531591
• Molecular Formular: C19H29N3
• Molecular Mass: 299.45366
• Monoisotopic Mass: 299.23614794
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1ncc(cc1)CC)CC1CC1
• Canonical SMILES: CCc1ccc(nc1)CN1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1
• InChI: InChI=1S/C19H29N3/c1-2-15-5-7-18(20-9-15)13-21-10-17-6-8-19(14-21)22(12-17)11-16-3-4-16/h5,7,9,16-17,19H,2-4,6,8,10-14H2,1H3/t17-,19+/m0/s1
• InChIKey: MQMDIJVMDHUNKV-PKOBYXMFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-(cyclopropylmethyl)-3-[(5-ethylpyridin-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-6-(cyclopropylmethyl)-3-[(5-ethylpyridin-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-6-(cyclopropylmethyl)-3-[(5-ethyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.50297374
• LogD (pH = 7.4): 1.4352328
• Log P: 2.934215
• Molar Refractivity: 91.3773 cm^3
• Polarizability: 36.02942 Å^3
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.49
• LOG S: -1.2
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 5