2-[(4aR,8aR)-4a-hydroxy-7-(2-methoxyacetyl)-decahydro-2,7-naphthyridin-2-yl]-N-(1,3-dimethyl-1H-pyrazol-4-yl)acetamide

• ChemBase ID: 851093
• Molecular Formular: C18H29N5O4
• Molecular Mass: 379.45396
• Monoisotopic Mass: 379.22195443
• SMILES: c1(c(nn(c1)C)C)NC(=O)CN1C[C@H]2[C@](CCN(C2)C(=O)COC)(CC1)O
• Canonical SMILES: COCC(=O)N1CC[C@]2([C@@H](C1)CN(CC2)CC(=O)Nc1cn(nc1C)C)O
• InChI: InChI=1S/C18H29N5O4/c1-13-15(10-21(2)20-13)19-16(24)11-22-6-4-18(26)5-7-23(9-14(18)8-22)17(25)12-27-3/h10,14,26H,4-9,11-12H2,1-3H3,(H,19,24)/t14-,18-/m1/s1
• InChIKey: GJHBSUDKNUTPGO-RDTXWAMCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4aR,8aR)-4a-hydroxy-7-(2-methoxyacetyl)-decahydro-2,7-naphthyridin-2-yl]-N-(1,3-dimethyl-1H-pyrazol-4-yl)acetamide
• IUPAC Traditional name: 2-[(4aR,8aR)-4a-hydroxy-7-(2-methoxyacetyl)-hexahydro-1H-2,7-naphthyridin-2-yl]-N-(1,3-dimethylpyrazol-4-yl)acetamide
• Synonyms: N-(1,3-dimethyl-1H-pyrazol-4-yl)-2-[(4aR*,8aR*)-4a-hydroxy-7-(methoxyacetyl)octahydro-2,7-naphthyridin-2(1H)-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.327272
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.198624
• LogD (pH = 7.4): -2.196351
• Log P: -2.1428087
• Molar Refractivity: 112.7909 cm^3
• Polarizability: 38.470634 Å^3
• Polar Surface Area: 99.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.89
• LOG S: -2.52
• Polar Surface Area: 99.93 Å^2
• Rotatable Bonds: 5