6-{octahydropyrrolo[1,2-a]piperazin-2-yl}-N-[(3-propyl-1,2-oxazol-5-yl)methyl]pyridine-3-carboxamide

• ChemBase编号: 427040
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: N1(c2ncc(C(=O)NCc3onc(c3)CCC)cc2)CC2N(CC1)CCC2
• Canonical SMILES: CCCc1noc(c1)CNC(=O)c1ccc(nc1)N1CCN2C(C1)CCC2
• InChI: InChI=1S/C20H27N5O2/c1-2-4-16-11-18(27-23-16)13-22-20(26)15-6-7-19(21-12-15)25-10-9-24-8-3-5-17(24)14-25/h6-7,11-12,17H,2-5,8-10,13-14H2,1H3,(H,22,26)
• InChIKey: HEHCNLYDLLVFQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{octahydropyrrolo[1,2-a]piperazin-2-yl}-N-[(3-propyl-1,2-oxazol-5-yl)methyl]pyridine-3-carboxamide
• IUPAC传统名: 6-{hexahydro-1H-pyrrolo[1,2-a]piperazin-2-yl}-N-[(3-propyl-1,2-oxazol-5-yl)methyl]pyridine-3-carboxamide
• 别名: 6-(hexahydropyrrolo[1,2-a]pyrazin-2(1H)-yl)-N-[(3-propyl-5-isoxazolyl)methyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.268022
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0577163
• LogD (pH = 7.4): 0.55619013
• Log P: 2.1305695
• 摩尔折射率: 105.6311 cm^3
• 极化性: 39.238018 Å^3
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.55
• LOG S: -4.65
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 4