(4aS,8aR)-6-(1,3-benzothiazol-2-ylmethyl)-decahydro-1,6-naphthyridine-4a-carboxylic acid

• ChemBase ID: 467662
• Molecular Formular: C17H21N3O2S
• Molecular Mass: 331.43254
• Monoisotopic Mass: 331.13544793
• SMILES: [C@@]12(C(=O)O)CN(Cc3nc4c(s3)cccc4)CC[C@H]1NCCC2
• Canonical SMILES: OC(=O)[C@@]12CCCN[C@@H]2CCN(C1)Cc1nc2c(s1)cccc2
• InChI: InChI=1S/C17H21N3O2S/c21-16(22)17-7-3-8-18-14(17)6-9-20(11-17)10-15-19-12-4-1-2-5-13(12)23-15/h1-2,4-5,14,18H,3,6-11H2,(H,21,22)/t14-,17+/m1/s1
• InChIKey: LRJNCKZBUPRCFP-PBHICJAKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-6-(1,3-benzothiazol-2-ylmethyl)-decahydro-1,6-naphthyridine-4a-carboxylic acid
• IUPAC Traditional name: (4aS,8aR)-6-(1,3-benzothiazol-2-ylmethyl)-octahydro-1,6-naphthyridine-4a-carboxylic acid
• Synonyms: (4aS*,8aR*)-6-(1,3-benzothiazol-2-ylmethyl)octahydro-1,6-naphthyridine-4a(2H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0749996
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.9939913
• LogD (pH = 7.4): -0.69077283
• Log P: -0.5838073
• Molar Refractivity: 88.5007 cm^3
• Polarizability: 36.14263 Å^3
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.18
• LOG S: -6.4
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 3