(4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-[2-(pyridin-2-ylsulfanyl)acetyl]-decahydro-2,7-naphthyridine-2-carboxamide

• ChemBase ID: 758915
• Molecular Formular: C18H26N4O3S
• Molecular Mass: 378.48904
• Monoisotopic Mass: 378.17256171
• SMILES: N1(C(=O)N(C)C)C[C@@H]2[C@](CC1)(CCN(C(=O)CSc1ncccc1)C2)O
• Canonical SMILES: O=C(N1CC[C@@]2([C@H](C1)CN(CC2)C(=O)N(C)C)O)CSc1ccccn1
• InChI: InChI=1S/C18H26N4O3S/c1-20(2)17(24)22-10-7-18(25)6-9-21(11-14(18)12-22)16(23)13-26-15-5-3-4-8-19-15/h3-5,8,14,25H,6-7,9-13H2,1-2H3/t14-,18-/m1/s1
• InChIKey: MFPSEGDNHFHMPI-RDTXWAMCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-[2-(pyridin-2-ylsulfanyl)acetyl]-decahydro-2,7-naphthyridine-2-carboxamide
• IUPAC Traditional name: (4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-[2-(pyridin-2-ylsulfanyl)acetyl]-hexahydro-1H-2,7-naphthyridine-2-carboxamide
• Synonyms: (4aR*,8aR*)-4a-hydroxy-N,N-dimethyl-7-[(pyridin-2-ylthio)acetyl]octahydro-2,7-naphthyridine-2(1H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.386771
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7341059
• LogD (pH = 7.4): -0.73129433
• Log P: -0.73125833
• Molar Refractivity: 101.784 cm^3
• Polarizability: 39.186256 Å^3
• Polar Surface Area: 76.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.64
• LOG S: -2.51
• Polar Surface Area: 76.98 Å^2
• Rotatable Bonds: 3