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

• ChemBase编号: 851409
• 分子式: C16H24N4OS
• 平均质量: 320.45296
• 单一同位素质量: 320.16708241
• SMILES: C12C(=O)N(CCN1CCN(C2)Cc1nc2c(s1)CCCC2)C
• Canonical SMILES: O=C1N(C)CCN2C1CN(CC2)Cc1nc2c(s1)CCCC2
• InChI: InChI=1S/C16H24N4OS/c1-18-6-8-20-9-7-19(10-13(20)16(18)21)11-15-17-12-4-2-3-5-14(12)22-15/h13H,2-11H2,1H3
• InChIKey: JQHSAPXOEWWIKA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.986252
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.30592802
• LogD (pH = 7.4): 0.9909702
• Log P: 1.1111552
• 摩尔折射率: 87.6592 cm^3
• 极化性: 33.96942 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.46
• LOG S: -3.64
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 2