(4aR,7aS)-1-(cyclopropylmethyl)-4-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 316014
• 分子式: C16H20N4O3S2
• 平均质量: 380.485
• 单一同位素质量: 380.09768252
• SMILES: c1(nc2n(c1)ccs2)C(=O)N1[C@@H]2[C@H](N(CC3CC3)CC1)CS(=O)(=O)C2
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC1CC1)c1cn2c(n1)scc2
• InChI: InChI=1S/C16H20N4O3S2/c21-15(12-8-19-5-6-24-16(19)17-12)20-4-3-18(7-11-1-2-11)13-9-25(22,23)10-14(13)20/h5-6,8,11,13-14H,1-4,7,9-10H2/t13-,14+/m1/s1
• InChIKey: LBWAEDJHTDKZOL-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(cyclopropylmethyl)-4-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(cyclopropylmethyl)-4-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(cyclopropylmethyl)-4-(imidazo[2,1-b][1,3]thiazol-6-ylcarbonyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.3648704
• LogD (pH = 7.4): -0.1195441
• Log P: -0.11531871
• 摩尔折射率: 104.9465 cm^3
• 极化性: 36.8669 Å^3
• 极化表面积: 74.99 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.08
• LOG S: -2.9
• 极化表面积: 74.99 Å^2
• 可自由旋转的化学键: 3