(1S,5R)-6-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 342727
• Molecular Formular: C21H25N5O2
• Molecular Mass: 379.4555
• Monoisotopic Mass: 379.20082507
• SMILES: c1(C(=O)N2[C@H]3CN(c4ncccn4)C[C@@H](C2)CC3)c(nc2c(c1)CCC2)OC
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)c1ncccn1
• InChI: InChI=1S/C21H25N5O2/c1-28-19-17(10-15-4-2-5-18(15)24-19)20(27)26-12-14-6-7-16(26)13-25(11-14)21-22-8-3-9-23-21/h3,8-10,14,16H,2,4-7,11-13H2,1H3/t14-,16+/m0/s1
• InChIKey: SFAKJOJKNSVPHG-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-6-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-6-[(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)carbonyl]-3-(2-pyrimidinyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.4328709
• LogD (pH = 7.4): 2.4355214
• Log P: 2.4355552
• Molar Refractivity: 106.9873 cm^3
• Polarizability: 39.827667 Å^3
• Polar Surface Area: 71.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.79
• LOG S: -4.35
• Polar Surface Area: 71.45 Å^2
• Rotatable Bonds: 3