(4aS,8aR)-1-[(2-aminopyridin-3-yl)methyl]-6-(cyclobutylmethyl)-decahydro-1,6-naphthyridine-4a-carboxylic acid

• ChemBase ID: 738246
• Molecular Formular: C20H30N4O2
• Molecular Mass: 358.4778
• Monoisotopic Mass: 358.23687622
• SMILES: [C@@]12([C@H](N(Cc3c(nccc3)N)CCC2)CCN(C1)CC1CCC1)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12CCCN([C@@H]2CCN(C1)CC1CCC1)Cc1cccnc1N
• InChI: InChI=1S/C20H30N4O2/c21-18-16(6-2-9-22-18)13-24-10-3-8-20(19(25)26)14-23(11-7-17(20)24)12-15-4-1-5-15/h2,6,9,15,17H,1,3-5,7-8,10-14H2,(H2,21,22)(H,25,26)/t17-,20+/m1/s1
• InChIKey: RHLFQXMZWVJZPR-XLIONFOSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-1-[(2-aminopyridin-3-yl)methyl]-6-(cyclobutylmethyl)-decahydro-1,6-naphthyridine-4a-carboxylic acid
• IUPAC Traditional name: (4aS,8aR)-1-[(2-aminopyridin-3-yl)methyl]-6-(cyclobutylmethyl)-hexahydro-2H-1,6-naphthyridine-4a-carboxylic acid
• Synonyms: (4aS*,8aR*)-1-[(2-amino-3-pyridinyl)methyl]-6-(cyclobutylmethyl)octahydro-1,6-naphthyridine-4a(2H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.819455
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.937807
• LogD (pH = 7.4): -1.2544029
• Log P: -0.9019945
• Molar Refractivity: 102.7977 cm^3
• Polarizability: 39.56848 Å^3
• Polar Surface Area: 82.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.41
• LOG S: -5.94
• Polar Surface Area: 82.69 Å^2
• Rotatable Bonds: 5