8-[3-(2-methyl-1H-indol-1-yl)propanoyl]-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase编号: 841253
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: n1(c(cc2c1cccc2)C)CCC(=O)N1CC2N(CC1)CCNC2=O
• Canonical SMILES: O=C1NCCN2C1CN(CC2)C(=O)CCn1c(C)cc2c1cccc2
• InChI: InChI=1S/C19H24N4O2/c1-14-12-15-4-2-3-5-16(15)23(14)8-6-18(24)22-11-10-21-9-7-20-19(25)17(21)13-22/h2-5,12,17H,6-11,13H2,1H3,(H,20,25)
• InChIKey: VXXQHPFHENUQIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[3-(2-methyl-1H-indol-1-yl)propanoyl]-octahydro-1H-pyrazino[1,2-a]piperazin-1-one
• IUPAC传统名: 8-[3-(2-methylindol-1-yl)propanoyl]-hexahydro-2H-pyrazino[1,2-a]piperazin-1-one
• 别名: 8-[3-(2-methyl-1H-indol-1-yl)propanoyl]hexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

理论计算性质

JChem

• Acid pKa: 14.099651
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5396532
• LogD (pH = 7.4): 0.6316103
• Log P: 0.6329184
• 摩尔折射率: 96.2204 cm^3
• 极化性: 38.19274 Å^3
• 极化表面积: 57.58 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: 3
• 质子供体: 1
• Log P: 2.59
• LOG S: -3.89
• 极化表面积: 57.58 Å^2
• 可自由旋转的化学键: 3