(4aS,7aR)-1-{[2-(dimethylamino)pyrimidin-5-yl]methyl}-4-(3-methylbut-2-en-1-yl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 562034
• 分子式: C18H29N5O2S
• 平均质量: 379.52016
• 单一同位素质量: 379.20419619
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CC=C(C)C)CCN2Cc1cnc(nc1)N(C)C
• Canonical SMILES: CC(=CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1cnc(nc1)N(C)C)C
• InChI: InChI=1S/C18H29N5O2S/c1-14(2)5-6-22-7-8-23(17-13-26(24,25)12-16(17)22)11-15-9-19-18(20-10-15)21(3)4/h5,9-10,16-17H,6-8,11-13H2,1-4H3/t16-,17+/m1/s1
• InChIKey: QJQSAUVZFKKYTA-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-{[2-(dimethylamino)pyrimidin-5-yl]methyl}-4-(3-methylbut-2-en-1-yl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-{[2-(dimethylamino)pyrimidin-5-yl]methyl}-4-(3-methylbut-2-en-1-yl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: N,N-dimethyl-5-{[(4aS*,7aR*)-4-(3-methyl-2-buten-1-yl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]methyl}-2-pyrimidinamine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.19566832
• LogD (pH = 7.4): 0.7515857
• Log P: 0.7662187
• 摩尔折射率: 105.7501 cm^3
• 极化性: 40.991573 Å^3
• 极化表面积: 69.64 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: 1.11
• LOG S: -1.91
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5