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

• ChemBase ID: 639135
• Molecular Formular: C18H21N5O3S
• Molecular Mass: 387.45604
• Monoisotopic Mass: 387.13651056
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cc(ncc3)N)CCN([C@@H]2C1)Cc1ncccc1
• Canonical SMILES: Nc1nccc(c1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccccn1
• InChI: InChI=1S/C18H21N5O3S/c19-17-9-13(4-6-21-17)18(24)23-8-7-22(10-14-3-1-2-5-20-14)15-11-27(25,26)12-16(15)23/h1-6,9,15-16H,7-8,10-12H2,(H2,19,21)/t15-,16+/m1/s1
• InChIKey: CDTODAZUKZWIHD-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,7aR)-1-(2-aminopyridine-4-carbonyl)-4-(pyridin-2-ylmethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC Traditional name: (4aS,7aR)-1-(2-aminopyridine-4-carbonyl)-4-(pyridin-2-ylmethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• Synonyms: 4-{[(4aS*,7aR*)-6,6-dioxido-4-(2-pyridinylmethyl)hexahydrothieno[3,4-b]pyrazin-1(2H)-yl]carbonyl}-2-pyridinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.106809
• LogD (pH = 7.4): -0.96764576
• Log P: -0.9656195
• Molar Refractivity: 100.7126 cm^3
• Polarizability: 39.27973 Å^3
• Polar Surface Area: 109.49 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: -1.24
• LOG S: -0.98
• Polar Surface Area: 109.49 Å^2
• Rotatable Bonds: 3