(4aS,7aR)-1-[(6-chloro-2-fluoro-3-methylphenyl)methyl]-4-(cyclopropylmethyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 716925
• 分子式: C18H24ClFN2O2S
• 平均质量: 386.9117632
• 单一同位素质量: 386.12310492
• SMILES: S1(=O)(=O)C[C@H]2[C@H](N(CC3CC3)CCN2Cc2c(c(ccc2Cl)C)F)C1
• Canonical SMILES: Clc1ccc(c(c1CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC1CC1)F)C
• InChI: InChI=1S/C18H24ClFN2O2S/c1-12-2-5-15(19)14(18(12)20)9-22-7-6-21(8-13-3-4-13)16-10-25(23,24)11-17(16)22/h2,5,13,16-17H,3-4,6-11H2,1H3/t16-,17+/m1/s1
• InChIKey: YDFJYHLSCYMORR-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(6-chloro-2-fluoro-3-methylphenyl)methyl]-4-(cyclopropylmethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(6-chloro-2-fluoro-3-methylphenyl)methyl]-4-(cyclopropylmethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(6-chloro-2-fluoro-3-methylbenzyl)-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): 1.549544
• LogD (pH = 7.4): 2.5317972
• Log P: 2.5823984
• 摩尔折射率: 97.5974 cm^3
• 极化性: 38.965965 Å^3
• 极化表面积: 40.62 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: 4
• 质子供体: 0
• Log P: 1.91
• LOG S: -2.64
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4