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

• ChemBase编号: 559908
• 分子式: C17H19ClN4O2
• 平均质量: 346.81136
• 单一同位素质量: 346.11965355
• SMILES: c1(n(c2c(c1)c(Cl)ccc2)C)C(=O)N1CC2N(CC1)CCNC2=O
• Canonical SMILES: O=C1NCCN2C1CN(CC2)C(=O)c1cc2c(n1C)cccc2Cl
• InChI: InChI=1S/C17H19ClN4O2/c1-20-13-4-2-3-12(18)11(13)9-14(20)17(24)22-8-7-21-6-5-19-16(23)15(21)10-22/h2-4,9,15H,5-8,10H2,1H3,(H,19,23)
• InChIKey: SPDPBSZTNBYAEV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.346858
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.84216887
• LogD (pH = 7.4): 0.89921063
• Log P: 0.8999898
• 摩尔折射率: 92.2252 cm^3
• 极化性: 36.185913 Å^3
• 极化表面积: 57.58 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: 1
• Log P: -0.4
• LOG S: -2.7
• 极化表面积: 57.58 Å^2
• 可自由旋转的化学键: 1