(4aS,7aR)-1-[1-(furan-2-ylmethyl)piperidine-4-carbonyl]-4-methyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 848603
• 分子式: C18H27N3O4S
• 平均质量: 381.48968
• 单一同位素质量: 381.17222736
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)C3CCN(Cc4occc4)CC3)CCN([C@@H]2C1)C
• Canonical SMILES: CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)C1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C18H27N3O4S/c1-19-8-9-21(17-13-26(23,24)12-16(17)19)18(22)14-4-6-20(7-5-14)11-15-3-2-10-25-15/h2-3,10,14,16-17H,4-9,11-13H2,1H3/t16-,17+/m1/s1
• InChIKey: VMVDRNCSSBEEPV-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[1-(furan-2-ylmethyl)piperidine-4-carbonyl]-4-methyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[1-(furan-2-ylmethyl)piperidine-4-carbonyl]-4-methyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-{[1-(2-furylmethyl)-4-piperidinyl]carbonyl}-4-methyloctahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.1381025
• LogD (pH = 7.4): -0.7910416
• Log P: -0.6845801
• 摩尔折射率: 97.9814 cm^3
• 极化性: 39.27051 Å^3
• 极化表面积: 74.07 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: 6
• 质子供体: 0
• Log P: 0.16
• LOG S: -3.43
• 极化表面积: 74.07 Å^2
• 可自由旋转的化学键: 3