(4aR,7aS)-1-(cyclopropylmethyl)-4-(5-ethylthiophene-3-carbonyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 767575
• 分子式: C17H24N2O3S2
• 平均质量: 368.51406
• 单一同位素质量: 368.12283464
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cc(sc3)CC)CCN([C@@H]2C1)CC1CC1
• Canonical SMILES: CCc1scc(c1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC1CC1
• InChI: InChI=1S/C17H24N2O3S2/c1-2-14-7-13(9-23-14)17(20)19-6-5-18(8-12-3-4-12)15-10-24(21,22)11-16(15)19/h7,9,12,15-16H,2-6,8,10-11H2,1H3/t15-,16+/m1/s1
• InChIKey: KRTRJDYGSYLYDE-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(cyclopropylmethyl)-4-(5-ethylthiophene-3-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(cyclopropylmethyl)-4-(5-ethylthiophene-3-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(cyclopropylmethyl)-4-[(5-ethyl-3-thienyl)carbonyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2750268
• LogD (pH = 7.4): 1.5448992
• Log P: 1.5496975
• 摩尔折射率: 94.5502 cm^3
• 极化性: 37.413826 Å^3
• 极化表面积: 57.69 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: 4
• 质子供体: 0
• Log P: 1.71
• LOG S: -3.35
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 4