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

• ChemBase编号: 702075
• 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)c3cc(c(cc3)C)OC)CCN([C@@H]2C1)CC1CC1
• Canonical SMILES: COc1cc(ccc1C)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC1CC1
• InChI: InChI=1S/C19H26N2O4S/c1-13-3-6-15(9-18(13)25-2)19(22)21-8-7-20(10-14-4-5-14)16-11-26(23,24)12-17(16)21/h3,6,9,14,16-17H,4-5,7-8,10-12H2,1-2H3/t16-,17+/m1/s1
• InChIKey: CUPAJUDHKKDGKM-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(cyclopropylmethyl)-4-(3-methoxy-4-methylbenzoyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(cyclopropylmethyl)-4-(3-methoxy-4-methylbenzoyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(cyclopropylmethyl)-4-(3-methoxy-4-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): 0.7113369
• LogD (pH = 7.4): 1.0285746
• Log P: 1.0345762
• 摩尔折射率: 99.3685 cm^3
• 极化性: 39.404327 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: 1.63
• LOG S: -3.35
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 4