1'-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propyl]-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one

• ChemBase编号: 546500
• 分子式: C17H22N6O
• 平均质量: 326.39618
• 单一同位素质量: 326.18550935
• SMILES: C12(C(=O)Nc3c1cccc3)CCN(CC2)CCCn1nnnc1C
• Canonical SMILES: O=C1Nc2c(C31CCN(CC3)CCCn1nnnc1C)cccc2
• InChI: InChI=1S/C17H22N6O/c1-13-19-20-21-23(13)10-4-9-22-11-7-17(8-12-22)14-5-2-3-6-15(14)18-16(17)24/h2-3,5-6H,4,7-12H2,1H3,(H,18,24)
• InChIKey: DPDFFGJDVHDUMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propyl]-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one
• IUPAC传统名: 1'-[3-(5-methyl-1,2,3,4-tetrazol-1-yl)propyl]-1H-spiro[indole-3,4'-piperidine]-2-one
• 别名: 1'-[3-(5-methyl-1H-tetrazol-1-yl)propyl]spiro[indole-3,4'-piperidin]-2(1H)-one

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.236411
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5224872
• LogD (pH = 7.4): -1.0513957
• Log P: 0.7783657
• 摩尔折射率: 106.057 cm^3
• 极化性: 34.517426 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.94
• LOG S: -2.38
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4