(4aR,7aS)-1-propyl-4-{[3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 503688
• Molecular Formular: C20H28N4O2S
• Molecular Mass: 388.52692
• Monoisotopic Mass: 388.19329716
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1cc(Cn2nccc2)ccc1)CCC
• Canonical SMILES: CCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C20H28N4O2S/c1-2-8-22-10-11-23(20-16-27(25,26)15-19(20)22)13-17-5-3-6-18(12-17)14-24-9-4-7-21-24/h3-7,9,12,19-20H,2,8,10-11,13-16H2,1H3/t19-,20+/m1/s1
• InChIKey: KUHROLQRRORLPN-UXHICEINSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,7aS)-1-propyl-4-{[3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aR,7aS)-1-propyl-4-{[3-(pyrazol-1-ylmethyl)phenyl]methyl}-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aR*,7aS*)-1-propyl-4-[3-(1H-pyrazol-1-ylmethyl)benzyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.37645
• LogD (pH = 7.4): 1.4991217
• Log P: 1.5733166
• Molar Refractivity: 118.3816 cm^3
• Polarizability: 42.670242 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.97
• LOG S: -1.85
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 6