(4aR,7aS)-1-(cyclopropylmethyl)-4-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 465782
• 分子式: C16H23N3O4S
• 平均质量: 353.43652
• 单一同位素质量: 353.14092723
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)Cc3onc(c3)C)CCN([C@@H]2C1)CC1CC1
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC1CC1)Cc1onc(c1)C
• InChI: InChI=1S/C16H23N3O4S/c1-11-6-13(23-17-11)7-16(20)19-5-4-18(8-12-2-3-12)14-9-24(21,22)10-15(14)19/h6,12,14-15H,2-5,7-10H2,1H3/t14-,15+/m1/s1
• InChIKey: VXUKNFRYBRMLQS-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(cyclopropylmethyl)-4-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(cyclopropylmethyl)-4-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(cyclopropylmethyl)-4-[(3-methyl-5-isoxazolyl)acetyl]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): -1.2577473
• LogD (pH = 7.4): -0.9313423
• Log P: -0.92509186
• 摩尔折射率: 87.8265 cm^3
• 极化性: 34.990314 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: -0.09
• LOG S: -3.01
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 4