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

• ChemBase ID: 351526
• Molecular Formular: C16H21N3O4S
• Molecular Mass: 351.42064
• Monoisotopic Mass: 351.12527717
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3ncccc3O)CCN([C@@H]2C1)CC1CC1
• Canonical SMILES: Oc1cccnc1C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC1CC1
• InChI: InChI=1S/C16H21N3O4S/c20-14-2-1-5-17-15(14)16(21)19-7-6-18(8-11-3-4-11)12-9-24(22,23)10-13(12)19/h1-2,5,11-13,20H,3-4,6-10H2/t12-,13+/m1/s1
• InChIKey: AJZGLBOJXMSJRZ-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,7aS)-1-(cyclopropylmethyl)-4-(3-hydroxypyridine-2-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aR,7aS)-1-(cyclopropylmethyl)-4-(3-hydroxypyridine-2-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: 2-{[(4aS*,7aR*)-4-(cyclopropylmethyl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]carbonyl}-3-pyridinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.520326
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.035596125
• LogD (pH = 7.4): -0.04941017
• Log P: 0.19343862
• Molar Refractivity: 87.3161 cm^3
• Polarizability: 34.88951 Å^3
• Polar Surface Area: 90.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.38
• LOG S: -2.09
• Polar Surface Area: 90.81 Å^2
• Rotatable Bonds: 3