5-{2-[(4aS,7aR)-4-(cyclopropylmethyl)-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazin-1-yl]-2-oxoethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 850177
• 分子式: C16H22N4O5S
• 平均质量: 382.43468
• 单一同位素质量: 382.13109082
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)Cc3c(=O)[nH]c(=O)[nH]c3)CCN([C@@H]2C1)CC1CC1
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC1CC1)Cc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C16H22N4O5S/c21-14(5-11-6-17-16(23)18-15(11)22)20-4-3-19(7-10-1-2-10)12-8-26(24,25)9-13(12)20/h6,10,12-13H,1-5,7-9H2,(H2,17,18,22,23)/t12-,13+/m1/s1
• InChIKey: PQZZFXRVSRNDQT-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[(4aS,7aR)-4-(cyclopropylmethyl)-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]-2-oxoethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-{2-[(4aS,7aR)-4-(cyclopropylmethyl)-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]-2-oxoethyl}-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-{2-[(4aS*,7aR*)-4-(cyclopropylmethyl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]-2-oxoethyl}-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 9.6735325
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.7059774
• LogD (pH = 7.4): -2.2984772
• Log P: -2.2874162
• 摩尔折射率: 91.1427 cm^3
• 极化性: 36.54067 Å^3
• 极化表面积: 115.89 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.48
• LOG S: -2.89
• 极化表面积: 123.41 Å^2
• 可自由旋转的化学键: 4