methyl 2-[3-({9-oxo-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}methyl)-1H-indol-1-yl]acetate

• ChemBase编号: 822808
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: n1(cc(c2c1cccc2)CN1CC2C(=O)NCCN2CC1)CC(=O)OC
• Canonical SMILES: COC(=O)Cn1cc(c2c1cccc2)CN1CCN2C(C1)C(=O)NCC2
• InChI: InChI=1S/C19H24N4O3/c1-26-18(24)13-23-11-14(15-4-2-3-5-16(15)23)10-21-8-9-22-7-6-20-19(25)17(22)12-21/h2-5,11,17H,6-10,12-13H2,1H3,(H,20,25)
• InChIKey: VWTCLANOJDIMMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[3-({9-oxo-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}methyl)-1H-indol-1-yl]acetate
• IUPAC传统名: methyl 2-[3-({9-oxo-hexahydro-1H-pyrazino[1,2-a]piperazin-2-yl}methyl)indol-1-yl]acetate
• 别名: methyl {3-[(9-oxooctahydro-2H-pyrazino[1,2-a]pyrazin-2-yl)methyl]-1H-indol-1-yl}acetate

理论计算性质

JChem

• Acid pKa: 14.354754
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4714324
• LogD (pH = 7.4): 0.21353488
• Log P: 0.64322567
• 摩尔折射率: 98.0675 cm^3
• 极化性: 39.349545 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.04
• LOG S: -3.54
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5