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

• ChemBase编号: 619296
• 分子式: C22H23N5O
• 平均质量: 373.45092
• 单一同位素质量: 373.19026038
• SMILES: n1nn(cn1)Cc1ccc(C(=O)N2CCC3(c4c(CC3)cccc4)CC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)Cn1cnnn1)N1CCC2(CC1)CCc1c2cccc1
• InChI: InChI=1S/C22H23N5O/c28-21(19-7-5-17(6-8-19)15-27-16-23-24-25-27)26-13-11-22(12-14-26)10-9-18-3-1-2-4-20(18)22/h1-8,16H,9-15H2
• InChIKey: JCEXTKBULWMHCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-[4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzoyl]-2,3-dihydrospiro[indene-1,4'-piperidine]
• IUPAC传统名: 1'-[4-(1,2,3,4-tetrazol-1-ylmethyl)benzoyl]-2,3-dihydrospiro[indene-1,4'-piperidine]
• 别名: 1'-[4-(1H-tetrazol-1-ylmethyl)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): 2.9961088
• LogD (pH = 7.4): 2.996109
• Log P: 2.996109
• 摩尔折射率: 121.5187 cm^3
• 极化性: 40.524075 Å^3
• 极化表面积: 63.91 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: 4
• 质子供体: 0
• Log P: 2.8
• LOG S: -4.31
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3