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

• ChemBase编号: 542763
• 分子式: C19H26N2O4S
• 平均质量: 378.48574
• 单一同位素质量: 378.16132832
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c(OC)cccc3C)CCN([C@@H]2C1)CC1CC1
• Canonical SMILES: COc1cccc(c1C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC1CC1)C
• InChI: InChI=1S/C19H26N2O4S/c1-13-4-3-5-17(25-2)18(13)19(22)21-9-8-20(10-14-6-7-14)15-11-26(23,24)12-16(15)21/h3-5,14-16H,6-12H2,1-2H3/t15-,16+/m1/s1
• InChIKey: MXWLNJKQRGLZLM-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(cyclopropylmethyl)-4-(2-methoxy-6-methylbenzoyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(cyclopropylmethyl)-4-(2-methoxy-6-methylbenzoyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(cyclopropylmethyl)-4-(2-methoxy-6-methylbenzoyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7455888
• LogD (pH = 7.4): 1.0294368
• Log P: 1.0345762
• 摩尔折射率: 99.3685 cm^3
• 极化性: 39.406483 Å^3
• 极化表面积: 66.92 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: 1.34
• LOG S: -3.1
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 4