(4aR,7aS)-1-[2-(dimethylamino)acetyl]-4-(3-ethoxypropanoyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 748447
• 分子式: C15H27N3O5S
• 平均质量: 361.45698
• 单一同位素质量: 361.16714198
• SMILES: S1(=O)(=O)C[C@H]2[C@H](N(C(=O)CN(C)C)CCN2C(=O)CCOCC)C1
• Canonical SMILES: CCOCCC(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)CN(C)C
• InChI: InChI=1S/C15H27N3O5S/c1-4-23-8-5-14(19)17-6-7-18(15(20)9-16(2)3)13-11-24(21,22)10-12(13)17/h12-13H,4-11H2,1-3H3/t12-,13+/m0/s1
• InChIKey: DVGTWEDSVTWINW-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-[2-(dimethylamino)acetyl]-4-(3-ethoxypropanoyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-[2-(dimethylamino)acetyl]-4-(3-ethoxypropanoyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 2-[(4aR*,7aS*)-4-(3-ethoxypropanoyl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]-N,N-dimethyl-2-oxoethanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -3.1137984
• LogD (pH = 7.4): -2.4390166
• Log P: -2.4178338
• 摩尔折射率: 88.8532 cm^3
• 极化性: 35.827614 Å^3
• 极化表面积: 87.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -1.09
• LOG S: -2.21
• 极化表面积: 87.23 Å^2
• 可自由旋转的化学键: 6