methyl 4-{[(4aR,8aS)-1-(1,2,3-thiadiazole-4-carbonyl)-decahydro-1,6-naphthyridin-6-yl]methyl}benzoate

• ChemBase ID: 726640
• Molecular Formular: C20H24N4O3S
• Molecular Mass: 400.49456
• Monoisotopic Mass: 400.15691165
• SMILES: N1(C(=O)c2nnsc2)[C@@H]2[C@@H](CN(CC2)Cc2ccc(C(=O)OC)cc2)CCC1
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1CC[C@H]2[C@@H](C1)CCCN2C(=O)c1csnn1
• InChI: InChI=1S/C20H24N4O3S/c1-27-20(26)15-6-4-14(5-7-15)11-23-10-8-18-16(12-23)3-2-9-24(18)19(25)17-13-28-22-21-17/h4-7,13,16,18H,2-3,8-12H2,1H3/t16-,18+/m1/s1
• InChIKey: UNAPQFJJJAIOOQ-AEFFLSMTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{[(4aR,8aS)-1-(1,2,3-thiadiazole-4-carbonyl)-decahydro-1,6-naphthyridin-6-yl]methyl}benzoate
• IUPAC Traditional name: methyl 4-{[(4aR,8aS)-1-(1,2,3-thiadiazole-4-carbonyl)-octahydro-1,6-naphthyridin-6-yl]methyl}benzoate
• Synonyms: methyl 4-{[(4aR*,8aS*)-1-(1,2,3-thiadiazol-4-ylcarbonyl)octahydro-1,6-naphthyridin-6(2H)-yl]methyl}benzoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.41134116
• LogD (pH = 7.4): 1.3425308
• Log P: 2.4509418
• Molar Refractivity: 108.2306 cm^3
• Polarizability: 40.808414 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.44
• LOG S: -2.13
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 4