3-{[(4aS,7aR)-4-(carboxymethyl)-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazine-1-carbonyl]amino}propanoic acid

• ChemBase编号: 619779
• 分子式: C12H19N3O7S
• 平均质量: 349.36016
• 单一同位素质量: 349.09437096
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)NCCC(=O)O)CCN([C@@H]2C1)CC(=O)O
• Canonical SMILES: OC(=O)CCNC(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC(=O)O
• InChI: InChI=1S/C12H19N3O7S/c16-10(17)1-2-13-12(20)15-4-3-14(5-11(18)19)8-6-23(21,22)7-9(8)15/h8-9H,1-7H2,(H,13,20)(H,16,17)(H,18,19)/t8-,9+/m1/s1
• InChIKey: YDNRAWIGHMZDFR-BDAKNGLRSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(4aS,7aR)-4-(carboxymethyl)-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazine-1-carbonyl]amino}propanoic acid
• IUPAC传统名: 3-[(4aS,7aR)-4-(carboxymethyl)-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazine-1-carbonylamino]propanoic acid
• 别名: N-{[(4aS*,7aR*)-4-(carboxymethyl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]carbonyl}-beta-alanine

理论计算性质

JChem

• Acid pKa: 0.9609652
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -6.7348742
• LogD (pH = 7.4): -9.467446
• Log P: -4.7932334
• 摩尔折射率: 75.6936 cm^3
• 极化性: 30.817343 Å^3
• 极化表面积: 144.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 3
• Log P: -0.96
• LOG S: -4.31
• 极化表面积: 144.32 Å^2
• 可自由旋转的化学键: 5