8-{2-methyl-3-[(pyridin-3-ylmethyl)amino]benzoyl}-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase编号: 605289
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: N1(C(=O)c2c(c(NCc3cnccc3)ccc2)C)CC2N(CC1)CCNC2=O
• Canonical SMILES: O=C1NCCN2C1CN(CC2)C(=O)c1cccc(c1C)NCc1cccnc1
• InChI: InChI=1S/C21H25N5O2/c1-15-17(5-2-6-18(15)24-13-16-4-3-7-22-12-16)21(28)26-11-10-25-9-8-23-20(27)19(25)14-26/h2-7,12,19,24H,8-11,13-14H2,1H3,(H,23,27)
• InChIKey: IDMDKSKBIDGSIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{2-methyl-3-[(pyridin-3-ylmethyl)amino]benzoyl}-octahydro-1H-pyrazino[1,2-a]piperazin-1-one
• IUPAC传统名: 8-{2-methyl-3-[(pyridin-3-ylmethyl)amino]benzoyl}-hexahydro-2H-pyrazino[1,2-a]piperazin-1-one
• 别名: 8-{2-methyl-3-[(pyridin-3-ylmethyl)amino]benzoyl}hexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

理论计算性质

JChem

• Acid pKa: 13.999821
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.39938706
• LogD (pH = 7.4): 0.54446936
• Log P: 0.5465061
• 摩尔折射率: 109.2504 cm^3
• 极化性: 40.7723 Å^3
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.19
• LOG S: -1.68
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 4