(4aS,7aR)-1-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-4-(pyridin-4-ylmethyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 367487
• 分子式: C19H23N3O3S
• 平均质量: 373.46922
• 单一同位素质量: 373.14601261
• SMILES: S1(=O)(=O)C[C@@H]2[C@H](C1)N(CCN2Cc1ccncc1)C/C=C/c1occc1
• Canonical SMILES: O=S1(=O)C[C@H]2[C@@H](C1)N(CCN2C/C=C/c1ccco1)Cc1ccncc1
• InChI: InChI=1S/C19H23N3O3S/c23-26(24)14-18-19(15-26)22(13-16-5-7-20-8-6-16)11-10-21(18)9-1-3-17-4-2-12-25-17/h1-8,12,18-19H,9-11,13-15H2/b3-1+/t18-,19+/m0/s1
• InChIKey: VQIHGKUKDBKBOY-IUEAJQDCSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-4-(pyridin-4-ylmethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-4-(pyridin-4-ylmethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(2E)-3-(2-furyl)-2-propen-1-yl]-4-(4-pyridinylmethyl)octahydrothieno[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): 0.2521938
• LogD (pH = 7.4): 0.7083079
• Log P: 0.7186161
• 摩尔折射率: 100.7582 cm^3
• 极化性: 39.9092 Å^3
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.75
• LOG S: -0.26
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 5