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

• ChemBase编号: 428464
• 分子式: C13H23N3O6S
• 平均质量: 349.40322
• 单一同位素质量: 349.13075647
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)CNC(=O)OC)CCN([C@@H]2C1)CCOC
• Canonical SMILES: COCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)CNC(=O)OC
• InChI: InChI=1S/C13H23N3O6S/c1-21-6-5-15-3-4-16(12(17)7-14-13(18)22-2)11-9-23(19,20)8-10(11)15/h10-11H,3-9H2,1-2H3,(H,14,18)/t10-,11+/m1/s1
• InChIKey: URIFMNFQDAVZNR-MNOVXSKESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.09139
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.5852923
• LogD (pH = 7.4): -2.4902508
• Log P: -2.4888933
• 摩尔折射率: 80.7222 cm^3
• 极化性: 32.929787 Å^3
• 极化表面积: 105.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -1.47
• LOG S: -1.8
• 极化表面积: 105.25 Å^2
• 可自由旋转的化学键: 6