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

• ChemBase编号: 733683
• 分子式: C21H26N2O2S
• 平均质量: 370.50834
• 单一同位素质量: 370.17149908
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3cc4c(cc3)cccc4)CCN2CC2CC2)C1
• Canonical SMILES: O=S1(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1ccc2c(c1)cccc2)CC1CC1
• InChI: InChI=1S/C21H26N2O2S/c24-26(25)14-20-21(15-26)23(10-9-22(20)12-16-5-6-16)13-17-7-8-18-3-1-2-4-19(18)11-17/h1-4,7-8,11,16,20-21H,5-6,9-10,12-15H2/t20-,21+/m1/s1
• InChIKey: GXBOCFFRZWWREK-RTWAWAEBSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(cyclopropylmethyl)-4-(naphthalen-2-ylmethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(cyclopropylmethyl)-4-(naphthalen-2-ylmethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(cyclopropylmethyl)-4-(2-naphthylmethyl)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): 0.9653881
• LogD (pH = 7.4): 2.2083719
• Log P: 2.311707
• 摩尔折射率: 103.9852 cm^3
• 极化性: 43.149616 Å^3
• 极化表面积: 40.62 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: 2.48
• LOG S: -3.01
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4