5-methoxy-3-methyl-2-{8-methyl-octahydro-1H-pyrazino[1,2-a]piperazine-2-carbonyl}-1H-indole

• ChemBase编号: 483931
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1([nH]c2c(c1C)cc(cc2)OC)C(=O)N1CC2N(CC1)CCN(C2)C
• Canonical SMILES: COc1ccc2c(c1)c(C)c([nH]2)C(=O)N1CCN2C(C1)CN(CC2)C
• InChI: InChI=1S/C19H26N4O2/c1-13-16-10-15(25-3)4-5-17(16)20-18(13)19(24)23-9-8-22-7-6-21(2)11-14(22)12-23/h4-5,10,14,20H,6-9,11-12H2,1-3H3
• InChIKey: WOYSMNKPDDRHPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-3-methyl-2-{8-methyl-octahydro-1H-pyrazino[1,2-a]piperazine-2-carbonyl}-1H-indole
• IUPAC传统名: 5-methoxy-3-methyl-2-{8-methyl-hexahydro-1H-pyrazino[1,2-a]piperazine-2-carbonyl}-1H-indole
• 别名: 2-[(5-methoxy-3-methyl-1H-indol-2-yl)carbonyl]-8-methyloctahydro-2H-pyrazino[1,2-a]pyrazine

理论计算性质

JChem

• Acid pKa: 13.78968
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9905869
• LogD (pH = 7.4): 0.7628842
• Log P: 1.3997577
• 摩尔折射率: 99.1686 cm^3
• 极化性: 38.983273 Å^3
• 极化表面积: 51.81 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: 2.33
• LOG S: -3.68
• 极化表面积: 51.81 Å^2
• 可自由旋转的化学键: 2