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

• ChemBase编号: 823019
• 分子式: C16H22N4O4S
• 平均质量: 366.43528
• 单一同位素质量: 366.1361762
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cnc(nc3)OC)CCN([C@@H]2C1)CC1CC1
• Canonical SMILES: COc1ncc(cn1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC1CC1
• InChI: InChI=1S/C16H22N4O4S/c1-24-16-17-6-12(7-18-16)15(21)20-5-4-19(8-11-2-3-11)13-9-25(22,23)10-14(13)20/h6-7,11,13-14H,2-5,8-10H2,1H3/t13-,14+/m1/s1
• InChIKey: SYNGHYRIZPZAPL-KGLIPLIRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.95348597
• LogD (pH = 7.4): -0.72736955
• Log P: -0.7235696
• 摩尔折射率: 90.9376 cm^3
• 极化性: 35.943058 Å^3
• 极化表面积: 92.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: -0.85
• LOG S: -2.46
• 极化表面积: 92.7 Å^2
• 可自由旋转的化学键: 4