8-[1-(2-hydroxyethyl)-1H-1,3-benzodiazole-5-carbonyl]-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase编号: 582071
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: C12C(=O)N(CCN1CCN(C(=O)c1cc3ncn(c3cc1)CCO)C2)C
• Canonical SMILES: OCCn1cnc2c1ccc(c2)C(=O)N1CCN2C(C1)C(=O)N(CC2)C
• InChI: InChI=1S/C18H23N5O3/c1-20-4-5-21-6-7-22(11-16(21)18(20)26)17(25)13-2-3-15-14(10-13)19-12-23(15)8-9-24/h2-3,10,12,16,24H,4-9,11H2,1H3
• InChIKey: AFEQZBJYCPNCIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[1-(2-hydroxyethyl)-1H-1,3-benzodiazole-5-carbonyl]-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-1-one
• IUPAC传统名: 8-[1-(2-hydroxyethyl)-1,3-benzodiazole-5-carbonyl]-2-methyl-hexahydropyrazino[1,2-a]piperazin-1-one
• 别名: 8-{[1-(2-hydroxyethyl)-1H-benzimidazol-5-yl]carbonyl}-2-methylhexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

理论计算性质

JChem

• Acid pKa: 15.456214
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0423533
• LogD (pH = 7.4): -0.90493125
• Log P: -0.90298575
• 摩尔折射率: 96.5559 cm^3
• 极化性: 37.724342 Å^3
• 极化表面积: 81.91 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: 5
• 质子供体: 1
• Log P: 0.29
• LOG S: -3.37
• 极化表面积: 81.91 Å^2
• 可自由旋转的化学键: 3