(4aR,7aS)-1-(cyclopropylmethyl)-4-[3-(3-hydroxy-1,2-oxazol-5-yl)propanoyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 441842
• 分子式: C16H23N3O5S
• 平均质量: 369.43592
• 单一同位素质量: 369.13584185
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)CCc3cc(no3)O)CCN([C@@H]2C1)CC1CC1
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC1CC1)CCc1onc(c1)O
• InChI: InChI=1S/C16H23N3O5S/c20-15-7-12(24-17-15)3-4-16(21)19-6-5-18(8-11-1-2-11)13-9-25(22,23)10-14(13)19/h7,11,13-14H,1-6,8-10H2,(H,17,20)/t13-,14+/m1/s1
• InChIKey: WGUZAPGGUKUSMJ-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(cyclopropylmethyl)-4-[3-(3-hydroxy-1,2-oxazol-5-yl)propanoyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(cyclopropylmethyl)-4-[3-(3-hydroxy-1,2-oxazol-5-yl)propanoyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 5-{3-[(4aS*,7aR*)-4-(cyclopropylmethyl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]-3-oxopropyl}-3-isoxazolol

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.9877781
• LogD (pH = 7.4): -1.8093562
• Log P: -0.9437502
• 摩尔折射率: 90.2844 cm^3
• 极化性: 35.724438 Å^3
• 极化表面积: 103.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 6.1496406

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.08
• LOG S: -3.27
• 极化表面积: 103.95 Å^2
• 可自由旋转的化学键: 5