(4aR,7aS)-1-(3-methylbut-2-en-1-yl)-4-{[2-(propan-2-yl)pyrimidin-4-yl]methyl}-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 863397
• 分子式: C19H30N4O2S
• 平均质量: 378.5321
• 单一同位素质量: 378.20894722
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CC=C(C)C)CCN2Cc1nc(ncc1)C(C)C
• Canonical SMILES: CC(=CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1ccnc(n1)C(C)C)C
• InChI: InChI=1S/C19H30N4O2S/c1-14(2)6-8-22-9-10-23(18-13-26(24,25)12-17(18)22)11-16-5-7-20-19(21-16)15(3)4/h5-7,15,17-18H,8-13H2,1-4H3/t17-,18+/m1/s1
• InChIKey: XTCQLWGZTQPVEK-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(3-methylbut-2-en-1-yl)-4-{[2-(propan-2-yl)pyrimidin-4-yl]methyl}-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(2-isopropylpyrimidin-4-yl)methyl]-4-(3-methylbut-2-en-1-yl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(2-isopropyl-4-pyrimidinyl)methyl]-4-(3-methyl-2-buten-1-yl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

Provided by Chembridge

• Log P: 0.87
• LOG S: -1.7
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 0

JChem

• 摩尔折射率: 104.6791 cm^3
• 极化性: 41.610577 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.3439316
• LogD (pH = 7.4): 1.8264469
• Log P: 1.8378829