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

• ChemBase编号: 752218
• 分子式: C18H27N3O4S
• 平均质量: 381.48968
• 单一同位素质量: 381.17222736
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3noc(c3)CCC)CCN([C@@H]2C1)CC=C(C)C
• Canonical SMILES: CCCc1onc(c1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC=C(C)C
• InChI: InChI=1S/C18H27N3O4S/c1-4-5-14-10-15(19-25-14)18(22)21-9-8-20(7-6-13(2)3)16-11-26(23,24)12-17(16)21/h6,10,16-17H,4-5,7-9,11-12H2,1-3H3/t16-,17+/m1/s1
• InChIKey: XJKBECGGMQTEGE-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(3-methylbut-2-en-1-yl)-4-(5-propyl-1,2-oxazole-3-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(3-methylbut-2-en-1-yl)-4-(5-propyl-1,2-oxazole-3-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(3-methyl-2-buten-1-yl)-4-[(5-propyl-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): 1.1232921
• LogD (pH = 7.4): 1.1758302
• Log P: 1.176543
• 摩尔折射率: 100.385 cm^3
• 极化性: 38.921227 Å^3
• 极化表面积: 83.72 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: 6
• 质子供体: 0
• Log P: 1.01
• LOG S: -2.84
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 5