6-{[(4aS,7aR)-4-(2-methoxyethyl)-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazin-1-yl]methyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 617178
• 分子式: C14H22N4O5S
• 平均质量: 358.41328
• 单一同位素质量: 358.13109082
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1cc(=O)[nH]c(=O)[nH]1)CCOC
• Canonical SMILES: COCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1cc(=O)[nH]c(=O)[nH]1
• InChI: InChI=1S/C14H22N4O5S/c1-23-5-4-17-2-3-18(12-9-24(21,22)8-11(12)17)7-10-6-13(19)16-14(20)15-10/h6,11-12H,2-5,7-9H2,1H3,(H2,15,16,19,20)/t11-,12+/m1/s1
• InChIKey: IHTOFKJMRIMOFR-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[(4aS,7aR)-4-(2-methoxyethyl)-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]methyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-{[(4aS,7aR)-4-(2-methoxyethyl)-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]methyl}-1,3-dihydropyrimidine-2,4-dione
• 别名: 6-{[(4aS*,7aR*)-4-(2-methoxyethyl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]methyl}pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.688351
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.9966702
• LogD (pH = 7.4): -2.4288673
• Log P: -2.4113467
• 摩尔折射率: 87.0947 cm^3
• 极化性: 34.572517 Å^3
• 极化表面积: 108.05 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: 7
• 质子供体: 2
• Log P: -1.74
• LOG S: -1.64
• 极化表面积: 115.57 Å^2
• 可自由旋转的化学键: 5