N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-6-{octahydropyrrolo[1,2-a]piperazin-2-yl}pyridine-3-carboxamide

• ChemBase编号: 753238
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: n1oc(c(c1C)CCCNC(=O)c1cnc(N2CC3N(CC2)CCC3)cc1)C
• Canonical SMILES: O=C(c1ccc(nc1)N1CCN2C(C1)CCC2)NCCCc1c(C)noc1C
• InChI: InChI=1S/C21H29N5O2/c1-15-19(16(2)28-24-15)6-3-9-22-21(27)17-7-8-20(23-13-17)26-12-11-25-10-4-5-18(25)14-26/h7-8,13,18H,3-6,9-12,14H2,1-2H3,(H,22,27)
• InChIKey: CRSSBBMYYQBZLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-6-{octahydropyrrolo[1,2-a]piperazin-2-yl}pyridine-3-carboxamide
• IUPAC传统名: N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-6-{hexahydro-1H-pyrrolo[1,2-a]piperazin-2-yl}pyridine-3-carboxamide
• 别名: N-[3-(3,5-dimethyl-4-isoxazolyl)propyl]-6-(hexahydropyrrolo[1,2-a]pyrazin-2(1H)-yl)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.61065
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1903874
• LogD (pH = 7.4): 0.42335957
• Log P: 1.9982551
• 摩尔折射率: 111.0314 cm^3
• 极化性: 41.00084 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: 1.94
• LOG S: -4.89
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 6