8-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)benzoyl]-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase编号: 539322
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: n1c(noc1C1CC1)c1ccc(C(=O)N2CC3N(CC2)CCNC3=O)cc1
• Canonical SMILES: O=C1NCCN2C1CN(CC2)C(=O)c1ccc(cc1)c1noc(n1)C1CC1
• InChI: InChI=1S/C19H21N5O3/c25-17-15-11-24(10-9-23(15)8-7-20-17)19(26)14-5-1-12(2-6-14)16-21-18(27-22-16)13-3-4-13/h1-2,5-6,13,15H,3-4,7-11H2,(H,20,25)
• InChIKey: NOGZDGIAKYPTSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)benzoyl]-octahydro-1H-pyrazino[1,2-a]piperazin-1-one
• IUPAC传统名: 8-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)benzoyl]-hexahydro-2H-pyrazino[1,2-a]piperazin-1-one
• 别名: 8-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)benzoyl]hexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

理论计算性质

JChem

• Acid pKa: 13.950232
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.060792
• LogD (pH = 7.4): 1.1166432
• Log P: 1.1174042
• 摩尔折射率: 109.4268 cm^3
• 极化性: 37.474888 Å^3
• 极化表面积: 91.57 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: 6
• 质子供体: 1
• Log P: 0.93
• LOG S: -2.67
• 极化表面积: 91.57 Å^2
• 可自由旋转的化学键: 3