(4aS,7aR)-1-(1-methyl-1H-indole-3-carbonyl)-4-(3-methylbut-2-en-1-yl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 580996
• Molecular Formular: C21H27N3O3S
• Molecular Mass: 401.52238
• Monoisotopic Mass: 401.17731274
• SMILES: c1(C(=O)N2[C@@H]3[C@@H](CS(=O)(=O)C3)N(CC2)CC=C(C)C)cn(c2c1cccc2)C
• Canonical SMILES: CC(=CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cn(c2c1cccc2)C)C
• InChI: InChI=1S/C21H27N3O3S/c1-15(2)8-9-23-10-11-24(20-14-28(26,27)13-19(20)23)21(25)17-12-22(3)18-7-5-4-6-16(17)18/h4-8,12,19-20H,9-11,13-14H2,1-3H3/t19-,20+/m1/s1
• InChIKey: LHYRTWIQSYYWTN-UXHICEINSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,7aR)-1-(1-methyl-1H-indole-3-carbonyl)-4-(3-methylbut-2-en-1-yl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aR,7aS)-1-(3-methylbut-2-en-1-yl)-4-(1-methylindole-3-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aR*,7aS*)-1-(3-methyl-2-buten-1-yl)-4-[(1-methyl-1H-indol-3-yl)carbonyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4586083
• LogD (pH = 7.4): 1.580141
• Log P: 1.5819329
• Molar Refractivity: 111.0235 cm^3
• Polarizability: 44.387085 Å^3
• Polar Surface Area: 62.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.94
• LOG S: -3.78
• Polar Surface Area: 62.62 Å^2
• Rotatable Bonds: 3