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

• ChemBase编号: 863491
• 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)NCC
• Canonical SMILES: CCNc1ncc(cn1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC=C(C)C
• InChI: InChI=1S/C18H29N5O2S/c1-4-19-18-20-9-15(10-21-18)11-23-8-7-22(6-5-14(2)3)16-12-26(24,25)13-17(16)23/h5,9-10,16-17H,4,6-8,11-13H2,1-3H3,(H,19,20,21)/t16-,17+/m1/s1
• InChIKey: NQJITHOYNBGKFI-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-{[2-(ethylamino)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-(ethylamino)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-ethyl-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

• Acid pKa: 16.00699
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.084065646
• LogD (pH = 7.4): 0.47307068
• Log P: 0.48776093
• 摩尔折射率: 106.2639 cm^3
• 极化性: 40.991867 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.79
• LOG S: -1.63
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 6