(4aS,8aR)-6-(1-methyl-1H-1,2,3-benzotriazole-5-carbonyl)-1-propyl-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 563253
• Molecular Formular: C19H25N5O2
• Molecular Mass: 355.4341
• Monoisotopic Mass: 355.20082507
• SMILES: n1nc2c(n1C)ccc(C(=O)N1C[C@H]3[C@H](N(C(=O)CC3)CCC)CC1)c2
• Canonical SMILES: CCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1ccc2c(c1)nnn2C
• InChI: InChI=1S/C19H25N5O2/c1-3-9-24-16-8-10-23(12-14(16)5-7-18(24)25)19(26)13-4-6-17-15(11-13)20-21-22(17)2/h4,6,11,14,16H,3,5,7-10,12H2,1-2H3/t14-,16+/m0/s1
• InChIKey: DOXIWHDSMHOYJX-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-6-(1-methyl-1H-1,2,3-benzotriazole-5-carbonyl)-1-propyl-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-6-(1-methyl-1,2,3-benzotriazole-5-carbonyl)-1-propyl-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-6-[(1-methyl-1H-1,2,3-benzotriazol-5-yl)carbonyl]-1-propyloctahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1275449
• LogD (pH = 7.4): 1.1275463
• Log P: 1.1275463
• Molar Refractivity: 109.7809 cm^3
• Polarizability: 38.377197 Å^3
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.87
• LOG S: -2.54
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 3