(4aS,8aR)-6-(1H-1,3-benzodiazol-2-ylmethyl)-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 472073
• Molecular Formular: C19H27N5O
• Molecular Mass: 341.45058
• Monoisotopic Mass: 341.22156051
• SMILES: N1([C@H]2[C@H](CN(Cc3nc4c([nH]3)cccc4)CC2)CCC1=O)CCNC
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C19H27N5O/c1-20-9-11-24-17-8-10-23(12-14(17)6-7-19(24)25)13-18-21-15-4-2-3-5-16(15)22-18/h2-5,14,17,20H,6-13H2,1H3,(H,21,22)/t14-,17+/m0/s1
• InChIKey: KHMQEQAKYMZFOE-WMLDXEAASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-6-(1H-1,3-benzodiazol-2-ylmethyl)-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-6-(1H-1,3-benzodiazol-2-ylmethyl)-1-[2-(methylamino)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-6-(1H-benzimidazol-2-ylmethyl)-1-[2-(methylamino)ethyl]octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.485665
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.702211
• LogD (pH = 7.4): -2.030689
• Log P: 0.3124281
• Molar Refractivity: 97.925 cm^3
• Polarizability: 39.558342 Å^3
• Polar Surface Area: 64.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.47
• LOG S: -2.94
• Polar Surface Area: 64.26 Å^2
• Rotatable Bonds: 5