1-{2-[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidine-1-carbonyl]-2,3-dihydro-1H-inden-2-yl}piperidine

• ChemBase编号: 763750
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: C1(C(=O)N2C(c3nonc3C)CCC2)(N2CCCCC2)Cc2c(C1)cccc2
• Canonical SMILES: O=C(C1(Cc2c(C1)cccc2)N1CCCCC1)N1CCCC1c1nonc1C
• InChI: InChI=1S/C22H28N4O2/c1-16-20(24-28-23-16)19-10-7-13-26(19)21(27)22(25-11-5-2-6-12-25)14-17-8-3-4-9-18(17)15-22/h3-4,8-9,19H,2,5-7,10-15H2,1H3
• InChIKey: PHNYQBCZRSPQSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidine-1-carbonyl]-2,3-dihydro-1H-inden-2-yl}piperidine
• IUPAC传统名: 1-{2-[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidine-1-carbonyl]-1,3-dihydroinden-2-yl}piperidine
• 别名: 1-(2-{[2-(4-methyl-1,2,5-oxadiazol-3-yl)-1-pyrrolidinyl]carbonyl}-2,3-dihydro-1H-inden-2-yl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.1318336
• LogD (pH = 7.4): 1.9004835
• Log P: 2.6437798
• 摩尔折射率: 108.5563 cm^3
• 极化性: 41.284317 Å^3
• 极化表面积: 62.47 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: 0
• Log P: 2.88
• LOG S: -3.31
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 3