2-methyl-8-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase编号: 634575
• 分子式: C17H25N5O2S
• 平均质量: 363.4777
• 单一同位素质量: 363.17289607
• SMILES: c1(C(=O)N2CC3C(=O)N(CCN3CC2)C)sc(nc1)CN1CCCC1
• Canonical SMILES: CN1CCN2C(C1=O)CN(CC2)C(=O)c1cnc(s1)CN1CCCC1
• InChI: InChI=1S/C17H25N5O2S/c1-19-6-7-21-8-9-22(11-13(21)16(19)23)17(24)14-10-18-15(25-14)12-20-4-2-3-5-20/h10,13H,2-9,11-12H2,1H3
• InChIKey: DFPALHHJCMEGCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-8-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]-octahydro-1H-pyrazino[1,2-a]piperazin-1-one
• IUPAC传统名: 2-methyl-8-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]-hexahydropyrazino[1,2-a]piperazin-1-one
• 别名: 2-methyl-8-{[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]carbonyl}hexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

理论计算性质

JChem

• Acid pKa: 19.7118
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.5789227
• LogD (pH = 7.4): -0.5644722
• Log P: -0.5112251
• 摩尔折射率: 96.8596 cm^3
• 极化性: 37.029743 Å^3
• 极化表面积: 59.99 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.63
• LOG S: -2.38
• 极化表面积: 59.99 Å^2
• 可自由旋转的化学键: 3