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

• ChemBase编号: 774345
• 分子式: C22H23N5O
• 平均质量: 373.45092
• 单一同位素质量: 373.19026038
• SMILES: n1(nnnc1C)c1cc(C(=O)N2CCC3(c4c(CC3)cccc4)CC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)n1nnnc1C)N1CCC2(CC1)CCc1c2cccc1
• InChI: InChI=1S/C22H23N5O/c1-16-23-24-25-27(16)19-7-4-6-18(15-19)21(28)26-13-11-22(12-14-26)10-9-17-5-2-3-8-20(17)22/h2-8,15H,9-14H2,1H3
• InChIKey: OFUIAPRXNZAAFU-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)benzoyl]-2,3-dihydrospiro[indene-1,4'-piperidine]
• IUPAC传统名: 1'-[3-(5-methyl-1,2,3,4-tetrazol-1-yl)benzoyl]-2,3-dihydrospiro[indene-1,4'-piperidine]
• 别名: 1'-[3-(5-methyl-1H-tetrazol-1-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): 3.0526588
• LogD (pH = 7.4): 3.052659
• Log P: 3.052659
• 摩尔折射率: 110.8051 cm^3
• 极化性: 41.19996 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: 2.84
• LOG S: -4.35
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 2