(1S,5R)-6-methyl-3-[3-(piperidin-4-ylmethyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 441636
• Molecular Formular: C21H29N3O2
• Molecular Mass: 355.47386
• Monoisotopic Mass: 355.22597718
• SMILES: N1(C(=O)c2cc(CC3CCNCC3)ccc2)C[C@H]2C(=O)N([C@@H](C1)CC2)C
• Canonical SMILES: CN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1cccc(c1)CC1CCNCC1
• InChI: InChI=1S/C21H29N3O2/c1-23-19-6-5-18(20(23)25)13-24(14-19)21(26)17-4-2-3-16(12-17)11-15-7-9-22-10-8-15/h2-4,12,15,18-19,22H,5-11,13-14H2,1H3/t18-,19+/m0/s1
• InChIKey: RYSVQEACTKKNRY-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-methyl-3-[3-(piperidin-4-ylmethyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-6-methyl-3-[3-(piperidin-4-ylmethyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-6-methyl-3-[3-(4-piperidinylmethyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.653025
• LogD (pH = 7.4): -1.1961148
• Log P: 1.5785415
• Molar Refractivity: 102.4965 cm^3
• Polarizability: 39.411777 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.86
• LOG S: -2.53
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 3