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

• ChemBase编号: 816840
• 分子式: C15H25N3O4S
• 平均质量: 343.4417
• 单一同位素质量: 343.1565773
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)N3CCOCC3)CCN([C@@H]2C1)CC1CC1
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC1CC1)N1CCOCC1
• InChI: InChI=1S/C15H25N3O4S/c19-15(16-5-7-22-8-6-16)18-4-3-17(9-12-1-2-12)13-10-23(20,21)11-14(13)18/h12-14H,1-11H2/t13-,14+/m1/s1
• InChIKey: VFXCPZVYQOTEBM-KGLIPLIRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.6257246
• LogD (pH = 7.4): -1.2866459
• Log P: -1.2800423
• 摩尔折射率: 84.7382 cm^3
• 极化性: 34.27491 Å^3
• 极化表面积: 70.16 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: -0.21
• LOG S: -2.83
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 2