(4aR,7aS)-1-methyl-4-(5-methyl-2-phenylfuran-3-carbonyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 691880
• 分子式: C19H22N2O4S
• 平均质量: 374.45398
• 单一同位素质量: 374.13002819
• SMILES: c1(C(=O)N2[C@@H]3[C@@H](CS(=O)(=O)C3)N(CC2)C)c(oc(c1)C)c1ccccc1
• Canonical SMILES: CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cc(oc1c1ccccc1)C
• InChI: InChI=1S/C19H22N2O4S/c1-13-10-15(18(25-13)14-6-4-3-5-7-14)19(22)21-9-8-20(2)16-11-26(23,24)12-17(16)21/h3-7,10,16-17H,8-9,11-12H2,1-2H3/t16-,17+/m1/s1
• InChIKey: WIDGKTWXHYNGJC-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-methyl-4-(5-methyl-2-phenylfuran-3-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-methyl-4-(5-methyl-2-phenylfuran-3-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-methyl-4-(5-methyl-2-phenyl-3-furoyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7139933
• LogD (pH = 7.4): 0.8040049
• Log P: 0.8052821
• 摩尔折射率: 98.5989 cm^3
• 极化性: 39.88581 Å^3
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.58
• LOG S: -3.28
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 2