(4aR,7aS)-4-(2-methoxypyrimidine-5-carbonyl)-N,N-dimethyl-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazine-1-carboxamide

• ChemBase编号: 822326
• 分子式: C15H21N5O5S
• 平均质量: 383.42274
• 单一同位素质量: 383.1263398
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)N(C)C)CCN([C@H]2C1)C(=O)c1cnc(nc1)OC
• Canonical SMILES: COc1ncc(cn1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)N(C)C
• InChI: InChI=1S/C15H21N5O5S/c1-18(2)15(22)20-5-4-19(11-8-26(23,24)9-12(11)20)13(21)10-6-16-14(25-3)17-7-10/h6-7,11-12H,4-5,8-9H2,1-3H3/t11-,12+/m0/s1
• InChIKey: QZUBWSSLWFGRSY-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-4-(2-methoxypyrimidine-5-carbonyl)-N,N-dimethyl-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• IUPAC传统名: (4aR,7aS)-4-(2-methoxypyrimidine-5-carbonyl)-N,N-dimethyl-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• 别名: (4aR*,7aS*)-4-[(2-methoxy-5-pyrimidinyl)carbonyl]-N,N-dimethylhexahydrothieno[3,4-b]pyrazine-1(2H)-carboxamide 6,6-dioxide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -2.1634464
• LogD (pH = 7.4): -2.163446
• Log P: -2.163446
• 摩尔折射率: 91.7369 cm^3
• 极化性: 35.765823 Å^3
• 极化表面积: 113.01 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: 7
• 质子供体: 0
• Log P: -1.91
• LOG S: -1.67
• 极化表面积: 113.01 Å^2
• 可自由旋转的化学键: 2