(4aR,7aS)-1-(cyclopropylmethyl)-4-(1H-indole-5-carbonyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 456823
• 分子式: C19H23N3O3S
• 平均质量: 373.46922
• 单一同位素质量: 373.14601261
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cc4c([nH]cc4)cc3)CCN([C@@H]2C1)CC1CC1
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC1CC1)c1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C19H23N3O3S/c23-19(15-3-4-16-14(9-15)5-6-20-16)22-8-7-21(10-13-1-2-13)17-11-26(24,25)12-18(17)22/h3-6,9,13,17-18,20H,1-2,7-8,10-12H2/t17-,18+/m1/s1
• InChIKey: YPQCWGMGLJTWGR-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(cyclopropylmethyl)-4-(1H-indole-5-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(cyclopropylmethyl)-4-(1H-indole-5-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(cyclopropylmethyl)-4-(1H-indol-5-ylcarbonyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• Acid pKa: 15.913187
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4647555
• LogD (pH = 7.4): 0.7718555
• Log P: 0.777588
• 摩尔折射率: 98.9506 cm^3
• 极化性: 40.29224 Å^3
• 极化表面积: 73.48 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: 4
• 质子供体: 1
• Log P: 0.53
• LOG S: -2.38
• 极化表面积: 73.48 Å^2
• 可自由旋转的化学键: 3