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

• ChemBase编号: 320690
• 分子式: C18H23ClN2O4S
• 平均质量: 398.90422
• 单一同位素质量: 398.10670591
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)Cc3cc(c(cc3)O)Cl)CCN([C@@H]2C1)CC1CC1
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC1CC1)Cc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C18H23ClN2O4S/c19-14-7-13(3-4-17(14)22)8-18(23)21-6-5-20(9-12-1-2-12)15-10-26(24,25)11-16(15)21/h3-4,7,12,15-16,22H,1-2,5-6,8-11H2/t15-,16+/m1/s1
• InChIKey: GOIZFXJVDOIEFC-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[2-(3-chloro-4-hydroxyphenyl)acetyl]-4-(cyclopropylmethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[2-(3-chloro-4-hydroxyphenyl)acetyl]-4-(cyclopropylmethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 2-chloro-4-{2-[(4aS*,7aR*)-4-(cyclopropylmethyl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]-2-oxoethyl}phenol

理论计算性质

JChem

• Acid pKa: 7.9358006
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.544167
• LogD (pH = 7.4): 0.8402573
• Log P: 0.95947075
• 摩尔折射率: 98.7012 cm^3
• 极化性: 39.71356 Å^3
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.4
• LOG S: -2.72
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 4