(4aS,7aR)-1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-4-methyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 600343
• 分子式: C17H23N3O4S
• 平均质量: 365.44722
• 单一同位素质量: 365.14092723
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c(nc4c(c3)CCC4)OC)CCN([C@@H]2C1)C
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C
• InChI: InChI=1S/C17H23N3O4S/c1-19-6-7-20(15-10-25(22,23)9-14(15)19)17(21)12-8-11-4-3-5-13(11)18-16(12)24-2/h8,14-15H,3-7,9-10H2,1-2H3/t14-,15+/m1/s1
• InChIKey: QKLDDRGAPIJTKP-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-4-methyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-4-methyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)carbonyl]-4-methyloctahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.06353503
• LogD (pH = 7.4): -0.0018807211
• Log P: -0.001035894
• 摩尔折射率: 92.9993 cm^3
• 极化性: 36.63766 Å^3
• 极化表面积: 79.81 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.62
• LOG S: -2.39
• 极化表面积: 79.81 Å^2
• 可自由旋转的化学键: 2