2-methyl-8-(6-phenylpyridazin-3-yl)-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase编号: 629088
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: C12C(=O)N(CCN1CCN(C2)c1nnc(cc1)c1ccccc1)C
• Canonical SMILES: O=C1N(C)CCN2C1CN(CC2)c1ccc(nn1)c1ccccc1
• InChI: InChI=1S/C18H21N5O/c1-21-9-10-22-11-12-23(13-16(22)18(21)24)17-8-7-15(19-20-17)14-5-3-2-4-6-14/h2-8,16H,9-13H2,1H3
• InChIKey: VAUTUGSKPWEKQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-8-(6-phenylpyridazin-3-yl)-octahydro-1H-pyrazino[1,2-a]piperazin-1-one
• IUPAC传统名: 2-methyl-8-(6-phenylpyridazin-3-yl)-hexahydropyrazino[1,2-a]piperazin-1-one
• 别名: 2-methyl-8-(6-phenylpyridazin-3-yl)hexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

理论计算性质

JChem

• Acid pKa: 19.767632
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2733675
• LogD (pH = 7.4): 1.5132285
• Log P: 1.5173242
• 摩尔折射率: 94.7973 cm^3
• 极化性: 36.6466 Å^3
• 极化表面积: 52.57 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: 4
• 质子供体: 0
• Log P: 2.67
• LOG S: -3.84
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 2