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

• ChemBase编号: 724501
• 分子式: C20H25N3O2S
• 平均质量: 371.4964
• 单一同位素质量: 371.16674806
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3c4c(ncc3)cccc4)CCN2CC2CC2)C1
• Canonical SMILES: O=S1(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1ccnc2c1cccc2)CC1CC1
• InChI: InChI=1S/C20H25N3O2S/c24-26(25)13-19-20(14-26)23(10-9-22(19)11-15-5-6-15)12-16-7-8-21-18-4-2-1-3-17(16)18/h1-4,7-8,15,19-20H,5-6,9-14H2/t19-,20+/m1/s1
• InChIKey: DKODHCXMPIAARS-UXHICEINSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.07299473
• LogD (pH = 7.4): 1.3631394
• Log P: 1.479885
• 摩尔折射率: 101.4563 cm^3
• 极化性: 42.243893 Å^3
• 极化表面积: 53.51 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: 0
• Log P: 1.11
• LOG S: -1.85
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4