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

• ChemBase ID: 839231
• Molecular Formular: C19H26ClN3O
• Molecular Mass: 347.88224
• Monoisotopic Mass: 347.17644015
• SMILES: C1(=O)N([C@H]2CN(C[C@@H]1CC2)C1CCN(c2cc(Cl)ccc2)CC1)C
• Canonical SMILES: Clc1cccc(c1)N1CCC(CC1)N1C[C@@H]2CC[C@H](C1)N(C2=O)C
• InChI: InChI=1S/C19H26ClN3O/c1-21-18-6-5-14(19(21)24)12-23(13-18)16-7-9-22(10-8-16)17-4-2-3-15(20)11-17/h2-4,11,14,16,18H,5-10,12-13H2,1H3/t14-,18+/m0/s1
• InChIKey: CZCBIKRWCJMDRS-KBXCAEBGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.97598195
• LogD (pH = 7.4): 0.04153276
• Log P: 2.4698102
• Molar Refractivity: 98.2872 cm^3
• Polarizability: 37.82122 Å^3
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.02
• LOG S: -4.32
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 2