8-(2-cyclopropyl-4-methylpyrimidine-5-carbonyl)-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase编号: 542520
• 分子式: C16H21N5O2
• 平均质量: 315.37024
• 单一同位素质量: 315.16952494
• SMILES: N1(C(=O)c2c(nc(nc2)C2CC2)C)CC2N(CC1)CCNC2=O
• Canonical SMILES: O=C1NCCN2C1CN(CC2)C(=O)c1cnc(nc1C)C1CC1
• InChI: InChI=1S/C16H21N5O2/c1-10-12(8-18-14(19-10)11-2-3-11)16(23)21-7-6-20-5-4-17-15(22)13(20)9-21/h8,11,13H,2-7,9H2,1H3,(H,17,22)
• InChIKey: OUQDWZYLCSDKFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2-cyclopropyl-4-methylpyrimidine-5-carbonyl)-octahydro-1H-pyrazino[1,2-a]piperazin-1-one
• IUPAC传统名: 8-(2-cyclopropyl-4-methylpyrimidine-5-carbonyl)-hexahydro-2H-pyrazino[1,2-a]piperazin-1-one
• 别名: 8-[(2-cyclopropyl-4-methylpyrimidin-5-yl)carbonyl]hexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

理论计算性质

JChem

• Acid pKa: 13.374417
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.52582365
• LogD (pH = 7.4): -0.48467603
• Log P: -0.48412445
• 摩尔折射率: 84.8391 cm^3
• 极化性: 32.07734 Å^3
• 极化表面积: 78.43 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: 5
• 质子供体: 1
• Log P: 0.08
• LOG S: -2.88
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 2