3-methyl-1-(2-oxo-2-{9-oxo-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}ethyl)-1,2,3,4-tetrahydroquinazolin-2-one

• ChemBase编号: 859460
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: N1(C(=O)N(Cc2c1cccc2)C)CC(=O)N1CC2N(CC1)CCNC2=O
• Canonical SMILES: O=C1NCCN2C1CN(CC2)C(=O)CN1C(=O)N(C)Cc2c1cccc2
• InChI: InChI=1S/C18H23N5O3/c1-20-10-13-4-2-3-5-14(13)23(18(20)26)12-16(24)22-9-8-21-7-6-19-17(25)15(21)11-22/h2-5,15H,6-12H2,1H3,(H,19,25)
• InChIKey: GYRLVCGPWQOARA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-(2-oxo-2-{9-oxo-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}ethyl)-1,2,3,4-tetrahydroquinazolin-2-one
• IUPAC传统名: 3-methyl-1-(2-oxo-2-{9-oxo-hexahydro-1H-pyrazino[1,2-a]piperazin-2-yl}ethyl)-4H-quinazolin-2-one
• 别名: 8-[(3-methyl-2-oxo-3,4-dihydroquinazolin-1(2H)-yl)acetyl]hexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

理论计算性质

JChem

• Acid pKa: 13.5999565
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2455341
• LogD (pH = 7.4): -1.1604838
• Log P: -1.1592833
• 摩尔折射率: 95.3917 cm^3
• 极化性: 36.55832 Å^3
• 极化表面积: 76.2 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: 1
• Log P: 1.4
• LOG S: -3.0
• 极化表面积: 76.2 Å^2
• 可自由旋转的化学键: 2