(1R,5R)-6-[(5-methylthiophen-2-yl)methyl]-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 351326
• Molecular Formular: C19H23N3OS
• Molecular Mass: 341.47042
• Monoisotopic Mass: 341.15618337
• SMILES: N1(C(=O)c2cnccc2)C[C@@H]2N(Cc3sc(cc3)C)C[C@H](C1)CC2
• Canonical SMILES: Cc1ccc(s1)CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cccnc1
• InChI: InChI=1S/C19H23N3OS/c1-14-4-7-18(24-14)13-21-10-15-5-6-17(21)12-22(11-15)19(23)16-3-2-8-20-9-16/h2-4,7-9,15,17H,5-6,10-13H2,1H3/t15-,17-/m1/s1
• InChIKey: KXVWVZSHKXSBFY-NVXWUHKLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-6-[(5-methylthiophen-2-yl)methyl]-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1R,5R)-6-[(5-methylthiophen-2-yl)methyl]-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1R*,5R*)-6-[(5-methyl-2-thienyl)methyl]-3-(3-pyridinylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 0
• Log P: 1.6
• LOG S: -3.06

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.040877324
• LogD (pH = 7.4): 1.7268913
• Log P: 2.7539868
• Molar Refractivity: 97.2032 cm^3
• Polarizability: 37.06963 Å^3
• Polar Surface Area: 36.44 Å^2