(4aS,8aR)-6-[2-(2H-1,2,3-benzotriazol-2-yl)acetyl]-1-propyl-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 742130
• Molecular Formular: C19H25N5O2
• Molecular Mass: 355.4341
• Monoisotopic Mass: 355.20082507
• SMILES: n1(nc2c(n1)cccc2)CC(=O)N1C[C@H]2[C@H](N(C(=O)CC2)CCC)CC1
• Canonical SMILES: CCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)Cn1nc2c(n1)cccc2
• InChI: InChI=1S/C19H25N5O2/c1-2-10-23-17-9-11-22(12-14(17)7-8-18(23)25)19(26)13-24-20-15-5-3-4-6-16(15)21-24/h3-6,14,17H,2,7-13H2,1H3/t14-,17+/m0/s1
• InChIKey: NZZVHHKWXLLBTG-WMLDXEAASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0095708
• LogD (pH = 7.4): 1.0095717
• Log P: 1.0095717
• Molar Refractivity: 108.9314 cm^3
• Polarizability: 38.66574 Å^3
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.65
• LOG S: -4.05
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 4