3-{2-amino-4-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-6-methylpyrimidin-5-yl}propanoic acid

• ChemBase ID: 430187
• Molecular Formular: C19H29N5O2
• Molecular Mass: 359.46586
• Monoisotopic Mass: 359.23212519
• SMILES: c1(N2C[C@@H]3N(CC4CC4)C[C@H](C2)CC3)nc(nc(c1CCC(=O)O)C)N
• Canonical SMILES: OC(=O)CCc1c(C)nc(nc1N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1)N
• InChI: InChI=1S/C19H29N5O2/c1-12-16(6-7-17(25)26)18(22-19(20)21-12)24-10-14-4-5-15(11-24)23(9-14)8-13-2-3-13/h13-15H,2-11H2,1H3,(H,25,26)(H2,20,21,22)/t14-,15-/m1/s1
• InChIKey: FLAPGWMAVONBDJ-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-amino-4-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-6-methylpyrimidin-5-yl}propanoic acid
• IUPAC Traditional name: 3-{2-amino-4-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-6-methylpyrimidin-5-yl}propanoic acid
• Synonyms: 3-{2-amino-4-[(1R*,5R*)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]-6-methylpyrimidin-5-yl}propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8106837
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -2.355332
• LogD (pH = 7.4): -1.0045577
• Log P: -0.798365
• Molar Refractivity: 102.4244 cm^3
• Polarizability: 38.22935 Å^3
• Polar Surface Area: 95.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.88
• LOG S: -5.5
• Polar Surface Area: 95.58 Å^2
• Rotatable Bonds: 6