4-methyl-7-({8-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}sulfonyl)-3,4-dihydro-2H-1,4-benzoxazine

• ChemBase编号: 625504
• 分子式: C17H26N4O3S
• 平均质量: 366.47834
• 单一同位素质量: 366.17256171
• SMILES: S(=O)(=O)(N1CC2N(CC1)CCN(C2)C)c1cc2c(N(CCO2)C)cc1
• Canonical SMILES: CN1CCN2C(C1)CN(CC2)S(=O)(=O)c1ccc2c(c1)OCCN2C
• InChI: InChI=1S/C17H26N4O3S/c1-18-5-6-20-7-8-21(13-14(20)12-18)25(22,23)15-3-4-16-17(11-15)24-10-9-19(16)2/h3-4,11,14H,5-10,12-13H2,1-2H3
• InChIKey: IZAWFZSRGZWPKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-7-({8-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}sulfonyl)-3,4-dihydro-2H-1,4-benzoxazine
• IUPAC传统名: 4-methyl-7-{8-methyl-hexahydro-1H-pyrazino[1,2-a]piperazin-2-ylsulfonyl}-2,3-dihydro-1,4-benzoxazine
• 别名: 2-methyl-8-[(4-methyl-3,4-dihydro-2H-1,4-benzoxazin-7-yl)sulfonyl]octahydro-2H-pyrazino[1,2-a]pyrazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.0812325
• LogD (pH = 7.4): 0.37052602
• Log P: 0.5594826
• 摩尔折射率: 98.7025 cm^3
• 极化性: 38.561367 Å^3
• 极化表面积: 56.33 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: 5
• 质子供体: 0
• Log P: 2.57
• LOG S: -3.06
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 1