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

• ChemBase编号: 759527
• 分子式: C19H26N2O3S
• 平均质量: 362.48634
• 单一同位素质量: 362.1664137
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cc(cc(c3)C)C)CCN([C@@H]2C1)CC1CC1
• Canonical SMILES: Cc1cc(C)cc(c1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC1CC1
• InChI: InChI=1S/C19H26N2O3S/c1-13-7-14(2)9-16(8-13)19(22)21-6-5-20(10-15-3-4-15)17-11-25(23,24)12-18(17)21/h7-9,15,17-18H,3-6,10-12H2,1-2H3/t17-,18+/m1/s1
• InChIKey: UUXLHHSXFZASHW-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(cyclopropylmethyl)-4-(3,5-dimethylbenzoyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(cyclopropylmethyl)-4-(3,5-dimethylbenzoyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(cyclopropylmethyl)-4-(3,5-dimethylbenzoyl)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): 1.3597399
• LogD (pH = 7.4): 1.6990584
• Log P: 1.7056688
• 摩尔折射率: 97.9465 cm^3
• 极化性: 38.63 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.53
• LOG S: -3.15
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 3