N-[(4-chlorophenyl)methyl]-3-[(1R,5R)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propanamide

• ChemBase ID: 467928
• Molecular Formular: C21H26ClN5O
• Molecular Mass: 399.91704
• Monoisotopic Mass: 399.18258816
• SMILES: N1(c2ncccn2)C[C@@H]2N(C[C@H](C1)CC2)CCC(=O)NCc1ccc(Cl)cc1
• Canonical SMILES: O=C(NCc1ccc(cc1)Cl)CCN1C[C@H]2CC[C@@H]1CN(C2)c1ncccn1
• InChI: InChI=1S/C21H26ClN5O/c22-18-5-2-16(3-6-18)12-25-20(28)8-11-26-13-17-4-7-19(26)15-27(14-17)21-23-9-1-10-24-21/h1-3,5-6,9-10,17,19H,4,7-8,11-15H2,(H,25,28)/t17-,19-/m1/s1
• InChIKey: DTTQBOZCNXEOPR-IEBWSBKVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-chlorophenyl)methyl]-3-[(1R,5R)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propanamide
• IUPAC Traditional name: N-[(4-chlorophenyl)methyl]-3-[(1R,5R)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propanamide
• Synonyms: N-(4-chlorobenzyl)-3-[(1R*,5R*)-3-(2-pyrimidinyl)-3,6-diazabicyclo[3.2.2]non-6-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.618384
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.37759456
• LogD (pH = 7.4): 1.2955806
• Log P: 2.7140183
• Molar Refractivity: 111.8887 cm^3
• Polarizability: 42.67243 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.19
• LOG S: -4.84
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 6