2-methyl-8-[2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetyl]-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase编号: 532673
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: C12C(=O)N(CCN1CCN(C2)C(=O)CN1Cc2c(OCC1)cccc2)C
• Canonical SMILES: CN1CCN2C(C1=O)CN(CC2)C(=O)CN1CCOc2c(C1)cccc2
• InChI: InChI=1S/C19H26N4O3/c1-20-6-7-22-8-9-23(13-16(22)19(20)25)18(24)14-21-10-11-26-17-5-3-2-4-15(17)12-21/h2-5,16H,6-14H2,1H3
• InChIKey: JFEZAKYHPHTAJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-8-[2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetyl]-octahydro-1H-pyrazino[1,2-a]piperazin-1-one
• IUPAC传统名: 8-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-2-methyl-hexahydropyrazino[1,2-a]piperazin-1-one
• 别名: 8-(2,3-dihydro-1,4-benzoxazepin-4(5H)-ylacetyl)-2-methylhexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

理论计算性质

JChem

• Acid pKa: 19.723207
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.4271272
• LogD (pH = 7.4): -0.346883
• Log P: -0.29021704
• 摩尔折射率: 98.3217 cm^3
• 极化性: 38.238132 Å^3
• 极化表面积: 56.33 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: 5
• 质子供体: 0
• Log P: 2.24
• LOG S: -3.73
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 2