(4aS,8aS)-2-[2-(propan-2-yl)pyrimidine-4-carbonyl]-decahydro-2,7-naphthyridin-4a-ol

• ChemBase ID: 579085
• Molecular Formular: C16H24N4O2
• Molecular Mass: 304.38736
• Monoisotopic Mass: 304.18992603
• SMILES: N1(C(=O)c2nc(ncc2)C(C)C)C[C@H]2[C@@](CC1)(CCNC2)O
• Canonical SMILES: O=C(c1ccnc(n1)C(C)C)N1CC[C@@]2([C@H](C1)CNCC2)O
• InChI: InChI=1S/C16H24N4O2/c1-11(2)14-18-6-3-13(19-14)15(21)20-8-5-16(22)4-7-17-9-12(16)10-20/h3,6,11-12,17,22H,4-5,7-10H2,1-2H3/t12-,16-/m0/s1
• InChIKey: YCFCILICLXSVCU-LRDDRELGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aS)-2-[2-(propan-2-yl)pyrimidine-4-carbonyl]-decahydro-2,7-naphthyridin-4a-ol
• IUPAC Traditional name: (4aS,8aS)-2-(2-isopropylpyrimidine-4-carbonyl)-octahydro-2,7-naphthyridin-4a-ol
• Synonyms: (4aS*,8aS*)-2-[(2-isopropyl-4-pyrimidinyl)carbonyl]octahydro-2,7-naphthyridin-4a(2H)-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.389512
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.3373096
• LogD (pH = 7.4): -2.2300053
• Log P: -0.039492756
• Molar Refractivity: 83.9746 cm^3
• Polarizability: 32.266087 Å^3
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.29
• LOG S: -2.48
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 2