1'-[4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)benzoyl]-2,3-dihydrospiro[indene-1,4'-piperidine]

• ChemBase编号: 596588
• 分子式: C22H23N5O
• 平均质量: 373.45092
• 单一同位素质量: 373.19026038
• SMILES: n1c(nnn1C)c1ccc(C(=O)N2CCC3(c4c(CC3)cccc4)CC2)cc1
• Canonical SMILES: Cn1nnc(n1)c1ccc(cc1)C(=O)N1CCC2(CC1)CCc1c2cccc1
• InChI: InChI=1S/C22H23N5O/c1-26-24-20(23-25-26)17-6-8-18(9-7-17)21(28)27-14-12-22(13-15-27)11-10-16-4-2-3-5-19(16)22/h2-9H,10-15H2,1H3
• InChIKey: JFBXSPNFKGKRLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-[4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)benzoyl]-2,3-dihydrospiro[indene-1,4'-piperidine]
• IUPAC传统名: 1'-[4-(2-methyl-1,2,3,4-tetrazol-5-yl)benzoyl]-2,3-dihydrospiro[indene-1,4'-piperidine]
• 别名: 1'-[4-(2-methyl-2H-tetrazol-5-yl)benzoyl]-2,3-dihydrospiro[indene-1,4'-piperidine]

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.0879965
• LogD (pH = 7.4): 4.0879965
• Log P: 4.0879965
• 摩尔折射率: 132.0077 cm^3
• 极化性: 41.200512 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.27
• LOG S: -4.71
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 2