2-methyl-8-{[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase编号: 654250
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: C12C(=O)N(CCN1CCN(C2)Cc1n(c2ncccc2)ccc1)C
• Canonical SMILES: O=C1N(C)CCN2C1CN(CC2)Cc1cccn1c1ccccn1
• InChI: InChI=1S/C18H23N5O/c1-20-9-11-22-12-10-21(14-16(22)18(20)24)13-15-5-4-8-23(15)17-6-2-3-7-19-17/h2-8,16H,9-14H2,1H3
• InChIKey: SNNMFSQKOKZGKK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.987787
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.6166888
• LogD (pH = 7.4): 0.9290759
• Log P: 1.1788912
• 摩尔折射率: 103.9138 cm^3
• 极化性: 36.113995 Å^3
• 极化表面积: 44.61 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: 4
• 质子供体: 0
• Log P: 2.29
• LOG S: -3.52
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 3