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

• ChemBase编号: 637211
• 分子式: C18H26N4O3S
• 平均质量: 378.48904
• 单一同位素质量: 378.17256171
• SMILES: c1(C(=O)N2[C@@H]3[C@H](N(CC4CC4)CC2)CS(=O)(=O)C3)n[nH]c2c1CCCC2
• Canonical SMILES: O=C(c1n[nH]c2c1CCCC2)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC1CC1
• InChI: InChI=1S/C18H26N4O3S/c23-18(17-13-3-1-2-4-14(13)19-20-17)22-8-7-21(9-12-5-6-12)15-10-26(24,25)11-16(15)22/h12,15-16H,1-11H2,(H,19,20)/t15-,16+/m1/s1
• InChIKey: VHSNIYFGJPEVDP-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.925606
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.33883482
• LogD (pH = 7.4): 0.5810527
• Log P: 0.58520824
• 摩尔折射率: 98.6932 cm^3
• 极化性: 38.455067 Å^3
• 极化表面积: 86.37 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: 5
• 质子供体: 1
• Log P: 0.19
• LOG S: -3.43
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 3