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

• ChemBase ID: 382425
• Molecular Formular: C17H21N5O2S
• Molecular Mass: 359.44594
• Monoisotopic Mass: 359.14159594
• SMILES: [C@@]12([C@H](N(Cc3ncsc3)CCC2)CCN(C1)c1nccnc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12CCCN([C@@H]2CCN(C1)c1cnccn1)Cc1cscn1
• InChI: InChI=1S/C17H21N5O2S/c23-16(24)17-3-1-6-21(9-13-10-25-12-20-13)14(17)2-7-22(11-17)15-8-18-4-5-19-15/h4-5,8,10,12,14H,1-3,6-7,9,11H2,(H,23,24)/t14-,17+/m1/s1
• InChIKey: CSWAFPSWXNRMMJ-PBHICJAKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): -1.8419671
• LogD (pH = 7.4): -1.9749005
• Log P: -1.8446424
• Molar Refractivity: 94.5821 cm^3
• Polarizability: 36.10104 Å^3
• Polar Surface Area: 82.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 3.225074
• H Acceptors: 7
• H Donor: 1

供应商提供(Chembridge)

• Log P: 0.49
• LOG S: -4.31
• Polar Surface Area: 82.45 Å^2
• Rotatable Bonds: 4
• H Acceptors: 6
• H Donor: 1