(4aR,7aS)-1-(cyclopropylmethyl)-4-{[2-(dimethylamino)pyrimidin-5-yl]methyl}-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase ID: 550502
• Molecular Formular: C17H27N5O2S
• Molecular Mass: 365.49358
• Monoisotopic Mass: 365.18854613
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3cnc(nc3)N(C)C)CCN2CC2CC2)C1
• Canonical SMILES: CN(c1ncc(cn1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC1CC1)C
• InChI: InChI=1S/C17H27N5O2S/c1-20(2)17-18-7-14(8-19-17)10-22-6-5-21(9-13-3-4-13)15-11-25(23,24)12-16(15)22/h7-8,13,15-16H,3-6,9-12H2,1-2H3/t15-,16+/m1/s1
• InChIKey: YQAYSEMBBKEYPV-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,7aS)-1-(cyclopropylmethyl)-4-{[2-(dimethylamino)pyrimidin-5-yl]methyl}-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aR,7aS)-1-(cyclopropylmethyl)-4-{[2-(dimethylamino)pyrimidin-5-yl]methyl}-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: 5-{[(4aS*,7aR*)-4-(cyclopropylmethyl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]methyl}-N,N-dimethyl-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -0.90743035
• LogD (pH = 7.4): 0.1271821
• Log P: 0.1855499
• Molar Refractivity: 98.5739 cm^3
• Polarizability: 38.675526 Å^3
• Polar Surface Area: 69.64 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: 0.1
• LOG S: -0.94
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 5