8-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}acetyl)-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase编号: 449725
• 分子式: C15H21N5O2S
• 平均质量: 335.42454
• 单一同位素质量: 335.14159594
• SMILES: c12=NCCCn1c(CC(=O)N1CC3N(CC1)CCNC3=O)cs2
• Canonical SMILES: O=C1NCCN2C1CN(CC2)C(=O)Cc1csc2=NCCCn12
• InChI: InChI=1S/C15H21N5O2S/c21-13(8-11-10-23-15-17-2-1-4-20(11)15)19-7-6-18-5-3-16-14(22)12(18)9-19/h10,12H,1-9H2,(H,16,22)
• InChIKey: AXPHEJBYXCTNGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}acetyl)-octahydro-1H-pyrazino[1,2-a]piperazin-1-one
• IUPAC传统名: 8-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}acetyl)-hexahydro-2H-pyrazino[1,2-a]piperazin-1-one
• 别名: 8-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-ylacetyl)hexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

理论计算性质

JChem

• Acid pKa: 13.852617
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.9217842
• LogD (pH = 7.4): -1.657911
• Log P: -1.5671375
• 摩尔折射率: 90.1764 cm^3
• 极化性: 34.14507 Å^3
• 极化表面积: 68.25 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: 1
• Log P: 0.59
• LOG S: -2.16
• 极化表面积: 68.25 Å^2
• 可自由旋转的化学键: 2