(1S,5R)-6-(2-cyclopropylpyrimidine-5-carbonyl)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 826176
• Molecular Formular: C24H30N4O
• Molecular Mass: 390.5212
• Monoisotopic Mass: 390.2419616
• SMILES: N1(C(=O)c2cnc(nc2)C2CC2)[C@H]2CN(C[C@@H](C1)CC2)CCCc1ccccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)CCCc1ccccc1)c1cnc(nc1)C1CC1
• InChI: InChI=1S/C24H30N4O/c29-24(21-13-25-23(26-14-21)20-9-10-20)28-16-19-8-11-22(28)17-27(15-19)12-4-7-18-5-2-1-3-6-18/h1-3,5-6,13-14,19-20,22H,4,7-12,15-17H2/t19-,22+/m0/s1
• InChIKey: OXTMQMPAEMGQAV-SIKLNZKXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-(2-cyclopropylpyrimidine-5-carbonyl)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-6-(2-cyclopropylpyrimidine-5-carbonyl)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-6-[(2-cyclopropylpyrimidin-5-yl)carbonyl]-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.11878466
• LogD (pH = 7.4): 1.8053634
• Log P: 3.334096
• Molar Refractivity: 115.4578 cm^3
• Polarizability: 44.098812 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.29
• LOG S: -4.0
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 6