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

• ChemBase编号: 514745
• 分子式: C16H24N4O3S2
• 平均质量: 384.51676
• 单一同位素质量: 384.12898265
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)CCc3nc(sc3)N)CCN([C@@H]2C1)CC1CC1
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC1CC1)CCc1csc(n1)N
• InChI: InChI=1S/C16H24N4O3S2/c17-16-18-12(8-24-16)3-4-15(21)20-6-5-19(7-11-1-2-11)13-9-25(22,23)10-14(13)20/h8,11,13-14H,1-7,9-10H2,(H2,17,18)/t13-,14+/m1/s1
• InChIKey: PVWYXRCPIRBHHO-KGLIPLIRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.73421
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.9699056
• LogD (pH = 7.4): -0.5174403
• Log P: -0.5084071
• 摩尔折射率: 95.4748 cm^3
• 极化性: 38.000927 Å^3
• 极化表面积: 96.6 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: 5
• 质子供体: 1
• Log P: 0.26
• LOG S: -3.54
• 极化表面积: 96.6 Å^2
• 可自由旋转的化学键: 5