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

• ChemBase编号: 387971
• 分子式: C20H23N3O3S
• 平均质量: 385.47992
• 单一同位素质量: 385.14601261
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cc4c(nc3)cccc4)CCN([C@@H]2C1)CC1CC1
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC1CC1)c1cnc2c(c1)cccc2
• InChI: InChI=1S/C20H23N3O3S/c24-20(16-9-15-3-1-2-4-17(15)21-10-16)23-8-7-22(11-14-5-6-14)18-12-27(25,26)13-19(18)23/h1-4,9-10,14,18-19H,5-8,11-13H2/t18-,19+/m1/s1
• InChIKey: ZBYOBJRLWFLDSH-MOPGFXCFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5592827
• LogD (pH = 7.4): 0.83163184
• Log P: 0.8364807
• 摩尔折射率: 101.7854 cm^3
• 极化性: 41.705498 Å^3
• 极化表面积: 70.58 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: 1.16
• LOG S: -3.0
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 3