(4aS,7aR)-1-{2-[cyclopentyl(methyl)amino]acetyl}-4-(2-methoxyethyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 495028
• 分子式: C17H31N3O4S
• 平均质量: 373.51074
• 单一同位素质量: 373.20352749
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)CN(C3CCCC3)C)CCN([C@@H]2C1)CCOC
• Canonical SMILES: COCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)CN(C1CCCC1)C
• InChI: InChI=1S/C17H31N3O4S/c1-18(14-5-3-4-6-14)11-17(21)20-8-7-19(9-10-24-2)15-12-25(22,23)13-16(15)20/h14-16H,3-13H2,1-2H3/t15-,16+/m1/s1
• InChIKey: FHAHVFSNXBLOES-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-{2-[cyclopentyl(methyl)amino]acetyl}-4-(2-methoxyethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-{2-[cyclopentyl(methyl)amino]acetyl}-4-(2-methoxyethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: N-{2-[(4aS*,7aR*)-4-(2-methoxyethyl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]-2-oxoethyl}-N-methylcyclopentanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.3779867
• LogD (pH = 7.4): -0.92066747
• Log P: -0.7567008
• 摩尔折射率: 96.1373 cm^3
• 极化性: 39.026283 Å^3
• 极化表面积: 70.16 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: 0.2
• LOG S: -3.4
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 6