6-[(4aS,7aR)-4-(cyclopropylmethyl)-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazine-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 477519
• 分子式: C15H20N4O5S
• 平均质量: 368.4081
• 单一同位素质量: 368.11544076
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cc(=O)[nH]c(=O)[nH]3)CCN([C@@H]2C1)CC1CC1
• Canonical SMILES: O=c1[nH]c(=O)[nH]c(c1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC1CC1
• InChI: InChI=1S/C15H20N4O5S/c20-13-5-10(16-15(22)17-13)14(21)19-4-3-18(6-9-1-2-9)11-7-25(23,24)8-12(11)19/h5,9,11-12H,1-4,6-8H2,(H2,16,17,20,22)/t11-,12+/m1/s1
• InChIKey: HZVUUVIPOFUNEK-NEPJUHHUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.813212
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.559948
• LogD (pH = 7.4): -2.2035296
• Log P: -2.1796672
• 摩尔折射率: 87.8245 cm^3
• 极化性: 34.718994 Å^3
• 极化表面积: 115.89 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: 2
• Log P: -1.46
• LOG S: -1.95
• 极化表面积: 123.41 Å^2
• 可自由旋转的化学键: 3