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

• ChemBase编号: 596358
• 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)c3noc(c3)C(C)C)CCN([C@@H]2C1)CC1CC1
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC1CC1)c1noc(c1)C(C)C
• InChI: InChI=1S/C17H25N3O4S/c1-11(2)16-7-13(18-24-16)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: ALDCCSZXYZLKLM-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(cyclopropylmethyl)-4-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(cyclopropylmethyl)-4-(5-isopropyl-1,2-oxazole-3-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(cyclopropylmethyl)-4-[(5-isopropyl-3-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): 0.31059724
• LogD (pH = 7.4): 0.5129783
• Log P: 0.5162783
• 摩尔折射率: 93.0794 cm^3
• 极化性: 36.62486 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: -0.19
• LOG S: -3.03
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 4