(4aR,7aS)-1-(cyclopropylmethyl)-4-(naphthalen-2-ylmethyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 733683
• Molecular Formular: C21H26N2O2S
• Molecular Mass: 370.50834
• Monoisotopic Mass: 370.17149908
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3cc4c(cc3)cccc4)CCN2CC2CC2)C1
• Canonical SMILES: O=S1(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1ccc2c(c1)cccc2)CC1CC1
• InChI: InChI=1S/C21H26N2O2S/c24-26(25)14-20-21(15-26)23(10-9-22(20)12-16-5-6-16)13-17-7-8-18-3-1-2-4-19(18)11-17/h1-4,7-8,11,16,20-21H,5-6,9-10,12-15H2/t20-,21+/m1/s1
• InChIKey: GXBOCFFRZWWREK-RTWAWAEBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,7aS)-1-(cyclopropylmethyl)-4-(naphthalen-2-ylmethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aR,7aS)-1-(cyclopropylmethyl)-4-(naphthalen-2-ylmethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: (4aR*,7aS*)-1-(cyclopropylmethyl)-4-(2-naphthylmethyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.9653881
• LogD (pH = 7.4): 2.2083719
• Log P: 2.311707
• Molar Refractivity: 103.9852 cm^3
• Polarizability: 43.149616 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.48
• LOG S: -3.01
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 4