(4aS,8aR)-6-[2-(propan-2-yl)pyrimidine-4-carbonyl]-decahydro-1,6-naphthyridine-4a-carboxylic acid

• ChemBase ID: 630584
• Molecular Formular: C17H24N4O3
• Molecular Mass: 332.39746
• Monoisotopic Mass: 332.18484065
• SMILES: [C@]12(CN(C(=O)c3nc(ncc3)C(C)C)CC[C@H]1NCCC2)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12CCCN[C@@H]2CCN(C1)C(=O)c1ccnc(n1)C(C)C
• InChI: InChI=1S/C17H24N4O3/c1-11(2)14-19-8-4-12(20-14)15(22)21-9-5-13-17(10-21,16(23)24)6-3-7-18-13/h4,8,11,13,18H,3,5-7,9-10H2,1-2H3,(H,23,24)/t13-,17+/m1/s1
• InChIKey: FQPAFIZYVXBMTP-DYVFJYSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-6-[2-(propan-2-yl)pyrimidine-4-carbonyl]-decahydro-1,6-naphthyridine-4a-carboxylic acid
• IUPAC Traditional name: (4aS,8aR)-6-(2-isopropylpyrimidine-4-carbonyl)-octahydro-1,6-naphthyridine-4a-carboxylic acid
• Synonyms: (4aS*,8aR*)-6-[(2-isopropyl-4-pyrimidinyl)carbonyl]octahydro-1,6-naphthyridine-4a(2H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.748189
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.5035194
• LogD (pH = 7.4): -1.5033817
• Log P: -1.5031035
• Molar Refractivity: 88.5502 cm^3
• Polarizability: 34.032387 Å^3
• Polar Surface Area: 95.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.53
• LOG S: -2.08
• Polar Surface Area: 95.42 Å^2
• Rotatable Bonds: 3