2-methyl-8-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase编号: 327407
• 分子式: C17H23N3O2S
• 平均质量: 333.44842
• 单一同位素质量: 333.15109799
• SMILES: c1(C(=O)N2CC3C(=O)N(CCN3CC2)C)c2c(sc1)CCCC2
• Canonical SMILES: O=C1N(C)CCN2C1CN(CC2)C(=O)c1csc2c1CCCC2
• InChI: InChI=1S/C17H23N3O2S/c1-18-6-7-19-8-9-20(10-14(19)17(18)22)16(21)13-11-23-15-5-3-2-4-12(13)15/h11,14H,2-10H2,1H3
• InChIKey: OYYYKQZQCAEGSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-8-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-octahydro-1H-pyrazino[1,2-a]piperazin-1-one
• IUPAC传统名: 2-methyl-8-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-hexahydropyrazino[1,2-a]piperazin-1-one
• 别名: 2-methyl-8-(4,5,6,7-tetrahydro-1-benzothien-3-ylcarbonyl)hexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

理论计算性质

JChem

• Acid pKa: 19.712809
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5727665
• LogD (pH = 7.4): 1.641369
• Log P: 1.6423175
• 摩尔折射率: 90.9825 cm^3
• 极化性: 34.345387 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.78
• LOG S: -4.0
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 1