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

• ChemBase ID: 521821
• Molecular Formular: C15H24N6O3S
• Molecular Mass: 368.45446
• Monoisotopic Mass: 368.16305966
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3nnn(c3)CCN)CCN([C@@H]2C1)CC1CC1
• Canonical SMILES: NCCn1nnc(c1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC1CC1
• InChI: InChI=1S/C15H24N6O3S/c16-3-4-20-8-12(17-18-20)15(22)21-6-5-19(7-11-1-2-11)13-9-25(23,24)10-14(13)21/h8,11,13-14H,1-7,9-10,16H2/t13-,14+/m1/s1
• InChIKey: FIMOBJDAJLHDMM-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -4.9144278
• LogD (pH = 7.4): -3.8613572
• Log P: -1.6853232
• Molar Refractivity: 102.7023 cm^3
• Polarizability: 36.276962 Å^3
• Polar Surface Area: 114.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -2.57
• LOG S: -1.0
• Polar Surface Area: 114.42 Å^2
• Rotatable Bonds: 5