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

• ChemBase编号: 420933
• 分子式: C18H23ClN2O3S
• 平均质量: 382.90482
• 单一同位素质量: 382.11179129
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cc(c(cc3)C)Cl)CCN([C@@H]2C1)CC1CC1
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC1CC1)c1ccc(c(c1)Cl)C
• InChI: InChI=1S/C18H23ClN2O3S/c1-12-2-5-14(8-15(12)19)18(22)21-7-6-20(9-13-3-4-13)16-10-25(23,24)11-17(16)21/h2,5,8,13,16-17H,3-4,6-7,9-11H2,1H3/t16-,17+/m1/s1
• InChIKey: KQEZNCMUVVPOCG-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(3-chloro-4-methylbenzoyl)-4-(cyclopropylmethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(3-chloro-4-methylbenzoyl)-4-(cyclopropylmethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(3-chloro-4-methylbenzoyl)-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): 1.4830223
• LogD (pH = 7.4): 1.7905483
• Log P: 1.7962921
• 摩尔折射率: 97.7101 cm^3
• 极化性: 38.77045 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: 1.86
• LOG S: -3.58
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 3