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

• ChemBase编号: 496300
• 分子式: C14H20N4O5S
• 平均质量: 356.3974
• 单一同位素质量: 356.11544076
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)CCn3c(=O)[nH]c(=O)cc3)CCN([C@@H]2C1)C
• Canonical SMILES: CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)CCn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C14H20N4O5S/c1-16-6-7-18(11-9-24(22,23)8-10(11)16)13(20)3-5-17-4-2-12(19)15-14(17)21/h2,4,10-11H,3,5-9H2,1H3,(H,15,19,21)/t10-,11+/m1/s1
• InChIKey: OERCFUHCRPZUHC-MNOVXSKESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.762038
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.7613473
• LogD (pH = 7.4): -2.6526678
• Log P: -2.6491988
• 摩尔折射率: 84.2579 cm^3
• 极化性: 33.60313 Å^3
• 极化表面积: 107.1 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -2.13
• LOG S: -1.29
• 极化表面积: 112.55 Å^2
• 可自由旋转的化学键: 3