(4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-[(6-methyl-2H-1,3-benzodioxol-5-yl)methyl]-decahydro-2,7-naphthyridine-2-carboxamide

• ChemBase ID: 727040
• Molecular Formular: C20H29N3O4
• Molecular Mass: 375.46196
• Monoisotopic Mass: 375.21580642
• SMILES: N1(C(=O)N(C)C)C[C@@H]2[C@](CC1)(CCN(C2)Cc1cc2c(cc1C)OCO2)O
• Canonical SMILES: O=C(N1CC[C@]2([C@@H](C1)CN(CC2)Cc1cc2OCOc2cc1C)O)N(C)C
• InChI: InChI=1S/C20H29N3O4/c1-14-8-17-18(27-13-26-17)9-15(14)10-22-6-4-20(25)5-7-23(12-16(20)11-22)19(24)21(2)3/h8-9,16,25H,4-7,10-13H2,1-3H3/t16-,20-/m1/s1
• InChIKey: TULUFUFMBDLKNN-OXQOHEQNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-[(6-methyl-2H-1,3-benzodioxol-5-yl)methyl]-decahydro-2,7-naphthyridine-2-carboxamide
• IUPAC Traditional name: (4aR,8aR)-4a-hydroxy-N,N-dimethyl-7-[(6-methyl-2H-1,3-benzodioxol-5-yl)methyl]-hexahydro-1H-2,7-naphthyridine-2-carboxamide
• Synonyms: (4aR*,8aR*)-4a-hydroxy-N,N-dimethyl-7-[(6-methyl-1,3-benzodioxol-5-yl)methyl]octahydro-2,7-naphthyridine-2(1H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.388442
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.0893536
• LogD (pH = 7.4): -0.31528535
• Log P: 0.5347321
• Molar Refractivity: 102.3715 cm^3
• Polarizability: 39.70852 Å^3
• Polar Surface Area: 65.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.47
• LOG S: -3.19
• Polar Surface Area: 65.48 Å^2
• Rotatable Bonds: 2