1'-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carbonyl}spiro[indene-1,4'-piperidine]

• ChemBase编号: 683732
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c12C(C(=O)N3CCC4(C=Cc5c4cccc5)CC3)CCCCn1nnn2
• Canonical SMILES: O=C(C1CCCCn2c1nnn2)N1CCC2(CC1)C=Cc1c2cccc1
• InChI: InChI=1S/C20H23N5O/c26-19(16-6-3-4-12-25-18(16)21-22-23-25)24-13-10-20(11-14-24)9-8-15-5-1-2-7-17(15)20/h1-2,5,7-9,16H,3-4,6,10-14H2
• InChIKey: CAFCGOBDWRVEOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carbonyl}spiro[indene-1,4'-piperidine]
• IUPAC传统名: 1'-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carbonyl}spiro[indene-1,4'-piperidine]
• 别名: 1'-(6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepin-9-ylcarbonyl)spiro[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): 2.3087153
• LogD (pH = 7.4): 2.3087153
• Log P: 2.3087153
• 摩尔折射率: 113.5962 cm^3
• 极化性: 37.69812 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.15
• LOG S: -3.58
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 1