1-[5-(2-methoxyacetyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]-3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propan-1-one

• ChemBase编号: 784039
• 分子式: C18H26N8O3
• 平均质量: 402.45084
• 单一同位素质量: 402.21278673
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(C(=O)CCn1nnnc1C)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)CCn1nnnc1C)nc[nH]2
• InChI: InChI=1S/C18H26N8O3/c1-13-21-22-23-26(13)8-4-15(27)24-9-5-18(6-10-24)17-14(19-12-20-17)3-7-25(18)16(28)11-29-2/h12H,3-11H2,1-2H3,(H,19,20)
• InChIKey: MAZWEAZYXLQBIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(2-methoxyacetyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]-3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propan-1-one
• IUPAC传统名: 1-[5-(2-methoxyacetyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]-3-(5-methyl-1,2,3,4-tetrazol-1-yl)propan-1-one
• 别名: 5-(methoxyacetyl)-1'-[3-(5-methyl-1H-tetrazol-1-yl)propanoyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.349955
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.8969688
• LogD (pH = 7.4): -2.4545224
• Log P: -2.4424288
• 摩尔折射率: 116.9331 cm^3
• 极化性: 39.29488 Å^3
• 极化表面积: 122.13 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -1.43
• LOG S: -2.22
• 极化表面积: 122.13 Å^2
• 可自由旋转的化学键: 5