2-[(4aR,7aS)-4-[(2-methoxyphenyl)carbamoyl]-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazin-1-yl]acetic acid

• ChemBase编号: 708961
• 分子式: C16H21N3O6S
• 平均质量: 383.41944
• 单一同位素质量: 383.11510641
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)Nc3c(OC)cccc3)CCN([C@@H]2C1)CC(=O)O
• Canonical SMILES: COc1ccccc1NC(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC(=O)O
• InChI: InChI=1S/C16H21N3O6S/c1-25-14-5-3-2-4-11(14)17-16(22)19-7-6-18(8-15(20)21)12-9-26(23,24)10-13(12)19/h2-5,12-13H,6-10H2,1H3,(H,17,22)(H,20,21)/t12-,13+/m1/s1
• InChIKey: MWMIDWSVNLRESU-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4aR,7aS)-4-[(2-methoxyphenyl)carbamoyl]-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]acetic acid
• IUPAC传统名: [(4aR,7aS)-4-[(2-methoxyphenyl)carbamoyl]-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]acetic acid
• 别名: [(4aR*,7aS*)-4-{[(2-methoxyphenyl)amino]carbonyl}-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 0.7361543
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.0531836
• LogD (pH = 7.4): -4.120497
• Log P: -2.7666414
• 摩尔折射率: 92.9312 cm^3
• 极化性: 36.66935 Å^3
• 极化表面积: 116.25 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: 7
• 质子供体: 2
• Log P: 0.24
• LOG S: -5.58
• 极化表面积: 116.25 Å^2
• 可自由旋转的化学键: 4