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

• ChemBase编号: 508734
• 分子式: C15H19ClN2O3S2
• 平均质量: 374.90596
• 单一同位素质量: 374.05256216
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c(ccs3)Cl)CCN([C@@H]2C1)CC1CC1
• Canonical SMILES: Clc1ccsc1C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC1CC1
• InChI: InChI=1S/C15H19ClN2O3S2/c16-11-3-6-22-14(11)15(19)18-5-4-17(7-10-1-2-10)12-8-23(20,21)9-13(12)18/h3,6,10,12-13H,1-2,4-5,7-9H2/t12-,13+/m1/s1
• InChIKey: RNHUUWOJEYKCNC-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(3-chlorothiophene-2-carbonyl)-4-(cyclopropylmethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(3-chlorothiophene-2-carbonyl)-4-(cyclopropylmethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(3-chloro-2-thienyl)carbonyl]-4-(cyclopropylmethyl)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): 1.0545925
• LogD (pH = 7.4): 1.193657
• Log P: 1.1957521
• 摩尔折射率: 89.5588 cm^3
• 极化性: 35.793484 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: 2.09
• LOG S: -3.72
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 3