8-(7-chloro-2-methylquinoline-4-carbonyl)-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase编号: 673569
• 分子式: C18H19ClN4O2
• 平均质量: 358.82206
• 单一同位素质量: 358.11965355
• SMILES: N1(C(=O)c2c3c(nc(c2)C)cc(cc3)Cl)CC2N(CC1)CCNC2=O
• Canonical SMILES: O=C1NCCN2C1CN(CC2)C(=O)c1cc(C)nc2c1ccc(c2)Cl
• InChI: InChI=1S/C18H19ClN4O2/c1-11-8-14(13-3-2-12(19)9-15(13)21-11)18(25)23-7-6-22-5-4-20-17(24)16(22)10-23/h2-3,8-9,16H,4-7,10H2,1H3,(H,20,24)
• InChIKey: CXVBIPXDSOHIJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(7-chloro-2-methylquinoline-4-carbonyl)-octahydro-1H-pyrazino[1,2-a]piperazin-1-one
• IUPAC传统名: 8-(7-chloro-2-methylquinoline-4-carbonyl)-hexahydro-2H-pyrazino[1,2-a]piperazin-1-one
• 别名: 8-[(7-chloro-2-methylquinolin-4-yl)carbonyl]hexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

理论计算性质

JChem

• Acid pKa: 13.58434
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8685729
• LogD (pH = 7.4): 0.9455012
• Log P: 0.9465754
• 摩尔折射率: 94.8773 cm^3
• 极化性: 37.58573 Å^3
• 极化表面积: 65.54 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: 4
• 质子供体: 1
• Log P: 2.21
• LOG S: -3.71
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 1