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

• ChemBase编号: 782337
• 分子式: C17H25N3O4S
• 平均质量: 367.4631
• 单一同位素质量: 367.1565773
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cc(no3)C(C)C)CCN([C@@H]2C1)CC1CC1
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC1CC1)c1onc(c1)C(C)C
• InChI: InChI=1S/C17H25N3O4S/c1-11(2)13-7-16(24-18-13)17(21)20-6-5-19(8-12-3-4-12)14-9-25(22,23)10-15(14)20/h7,11-12,14-15H,3-6,8-10H2,1-2H3/t14-,15+/m1/s1
• InChIKey: IRORBJGBBOOPAJ-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(cyclopropylmethyl)-4-[3-(propan-2-yl)-1,2-oxazole-5-carbonyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(cyclopropylmethyl)-4-(3-isopropyl-1,2-oxazole-5-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(cyclopropylmethyl)-4-[(3-isopropyl-5-isoxazolyl)carbonyl]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): 0.17737418
• LogD (pH = 7.4): 0.33581978
• Log P: 0.33826485
• 摩尔折射率: 92.9765 cm^3
• 极化性: 36.622543 Å^3
• 极化表面积: 83.72 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: 6
• 质子供体: 0
• Log P: -0.39
• LOG S: -2.86
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 4