(4aS,8aR)-1-(3-aminopropyl)-6-(2,1,3-benzothiadiazol-5-ylmethyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 634992
• Molecular Formular: C18H25N5OS
• Molecular Mass: 359.489
• Monoisotopic Mass: 359.17798145
• SMILES: N1([C@H]2[C@H](CN(Cc3cc4c(nsn4)cc3)CC2)CCC1=O)CCCN
• Canonical SMILES: NCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C18H25N5OS/c19-7-1-8-23-17-6-9-22(12-14(17)3-5-18(23)24)11-13-2-4-15-16(10-13)21-25-20-15/h2,4,10,14,17H,1,3,5-9,11-12,19H2/t14-,17+/m0/s1
• InChIKey: IOQQHKRWALDZCM-WMLDXEAASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-1-(3-aminopropyl)-6-(2,1,3-benzothiadiazol-5-ylmethyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-1-(3-aminopropyl)-6-(2,1,3-benzothiadiazol-5-ylmethyl)-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-1-(3-aminopropyl)-6-(2,1,3-benzothiadiazol-5-ylmethyl)octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.7069798
• LogD (pH = 7.4): -2.211544
• Log P: 0.84651285
• Molar Refractivity: 100.2607 cm^3
• Polarizability: 39.68976 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.25
• LOG S: -2.89
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 5