8-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 723981
• 分子式: C18H23N3O5
• 平均质量: 361.39232
• 单一同位素质量: 361.16377085
• SMILES: N12C(C(=O)NCC1=O)CN(Cc1c(cc3c(c1)OCCCO3)OC)CC2
• Canonical SMILES: COc1cc2OCCCOc2cc1CN1CCN2C(C1)C(=O)NCC2=O
• InChI: InChI=1S/C18H23N3O5/c1-24-14-8-16-15(25-5-2-6-26-16)7-12(14)10-20-3-4-21-13(11-20)18(23)19-9-17(21)22/h7-8,13H,2-6,9-11H2,1H3,(H,19,23)
• InChIKey: CMVVXCYUUVHMMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: 8-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: 8-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 10.770274
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.385409
• LogD (pH = 7.4): -0.8039853
• Log P: -0.7879204
• 摩尔折射率: 93.1977 cm^3
• 极化性: 36.284527 Å^3
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.13
• LOG S: -2.8
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 3