(4aR,7aS)-1-(cyclopropylmethyl)-4-[3-(1H-1,2,3,4-tetrazol-1-yl)propanoyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 318953
• 分子式: C14H22N6O3S
• 平均质量: 354.42788
• 单一同位素质量: 354.14740959
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)CCn3nnnc3)CCN([C@@H]2C1)CC1CC1
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC1CC1)CCn1cnnn1
• InChI: InChI=1S/C14H22N6O3S/c21-14(3-4-19-10-15-16-17-19)20-6-5-18(7-11-1-2-11)12-8-24(22,23)9-13(12)20/h10-13H,1-9H2/t12-,13+/m1/s1
• InChIKey: XAGPHROZGFZPSE-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(cyclopropylmethyl)-4-[3-(1H-1,2,3,4-tetrazol-1-yl)propanoyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(cyclopropylmethyl)-4-[3-(1,2,3,4-tetrazol-1-yl)propanoyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(cyclopropylmethyl)-4-[3-(1H-tetrazol-1-yl)propanoyl]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): -2.284674
• LogD (pH = 7.4): -1.892499
• Log P: -1.884295
• 摩尔折射率: 98.8685 cm^3
• 极化性: 34.20178 Å^3
• 极化表面积: 101.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: -0.63
• LOG S: -2.56
• 极化表面积: 101.29 Å^2
• 可自由旋转的化学键: 5