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

• ChemBase编号: 762449
• 分子式: C22H26N2O3S
• 平均质量: 398.51844
• 单一同位素质量: 398.1664137
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c4c(c(cc3)C)cccc4)CCN([C@@H]2C1)CC1CC1
• Canonical SMILES: O=C(c1ccc(c2c1cccc2)C)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC1CC1
• InChI: InChI=1S/C22H26N2O3S/c1-15-6-9-19(18-5-3-2-4-17(15)18)22(25)24-11-10-23(12-16-7-8-16)20-13-28(26,27)14-21(20)24/h2-6,9,16,20-21H,7-8,10-14H2,1H3/t20-,21+/m1/s1
• InChIKey: CLSLUWJOAQJRFV-RTWAWAEBSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(cyclopropylmethyl)-4-(4-methylnaphthalene-1-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(cyclopropylmethyl)-4-(4-methylnaphthalene-1-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(cyclopropylmethyl)-4-(4-methyl-1-naphthoyl)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): 1.7868896
• LogD (pH = 7.4): 2.1736915
• Log P: 2.181724
• 摩尔折射率: 109.3555 cm^3
• 极化性: 44.357563 Å^3
• 极化表面积: 57.69 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: 4
• 质子供体: 0
• Log P: 2.3
• LOG S: -4.07
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 3