8-{6-methyl-4-oxa-2,5-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-8-carbonyl}-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase编号: 731424
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: c12c(c(C(=O)N3CC4N(CC3)CCNC4=O)c3c(n1)CCC3)c(no2)C
• Canonical SMILES: O=C1NCCN2C1CN(CC2)C(=O)c1c2CCCc2nc2c1c(C)no2
• InChI: InChI=1S/C18H21N5O3/c1-10-14-15(11-3-2-4-12(11)20-17(14)26-21-10)18(25)23-8-7-22-6-5-19-16(24)13(22)9-23/h13H,2-9H2,1H3,(H,19,24)
• InChIKey: VKPBEZNHRKQSDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{6-methyl-4-oxa-2,5-diazatricyclo[7.3.0.0^3,^7]dodeca-1(9),2,5,7-tetraene-8-carbonyl}-octahydro-1H-pyrazino[1,2-a]piperazin-1-one
• IUPAC传统名: 8-{6-methyl-4-oxa-2,5-diazatricyclo[7.3.0.0^3,^7]dodeca-1(9),2,5,7-tetraene-8-carbonyl}-hexahydro-2H-pyrazino[1,2-a]piperazin-1-one
• 别名: 8-[(3-methyl-6,7-dihydro-5H-cyclopenta[b]isoxazolo[4,5-e]pyridin-4-yl)carbonyl]hexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

理论计算性质

JChem

• Acid pKa: 13.654707
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.46777982
• LogD (pH = 7.4): -0.40122813
• Log P: -0.4003095
• 摩尔折射率: 94.174 cm^3
• 极化性: 35.74678 Å^3
• 极化表面积: 91.57 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: 6
• 质子供体: 1
• Log P: 0.8
• LOG S: -2.48
• 极化表面积: 91.57 Å^2
• 可自由旋转的化学键: 1