1-{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: 657773
• 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)Cn3c(=O)[nH]c(=O)cc3)CCN([C@@H]2C1)CC1CC1
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC1CC1)Cn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C16H22N4O5S/c21-14-3-4-19(16(23)17-14)8-15(22)20-6-5-18(7-11-1-2-11)12-9-26(24,25)10-13(12)20/h3-4,11-13H,1-2,5-10H2,(H,17,21,23)/t12-,13+/m1/s1
• InChIKey: UYTSMQLQHYKJPP-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: 1-{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: 1-{2-[(4aS,7aR)-4-(cyclopropylmethyl)-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]-2-oxoethyl}-3H-pyrimidine-2,4-dione
• 别名: 1-{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: 9.746861
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.4908533
• LogD (pH = 7.4): -2.1153016
• Log P: -2.1056342
• 摩尔折射率: 91.5005 cm^3
• 极化性: 36.54067 Å^3
• 极化表面积: 107.1 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: 1
• Log P: -1.23
• LOG S: -2.25
• 极化表面积: 112.55 Å^2
• 可自由旋转的化学键: 4