1'-[1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1H-1,2,3-triazole-4-carbonyl]spiro[indene-1,4'-piperidine]

• ChemBase编号: 459292
• 分子式: C25H24N4O3
• 平均质量: 428.48306
• 单一同位素质量: 428.18484065
• SMILES: c1(nnn(c1)CC1Oc2c(OC1)cccc2)C(=O)N1CCC2(C=Cc3c2cccc3)CC1
• Canonical SMILES: O=C(c1nnn(c1)CC1COc2c(O1)cccc2)N1CCC2(CC1)C=Cc1c2cccc1
• InChI: InChI=1S/C25H24N4O3/c30-24(28-13-11-25(12-14-28)10-9-18-5-1-2-6-20(18)25)21-16-29(27-26-21)15-19-17-31-22-7-3-4-8-23(22)32-19/h1-10,16,19H,11-15,17H2
• InChIKey: BAVMWFAWQRLCEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-[1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1H-1,2,3-triazole-4-carbonyl]spiro[indene-1,4'-piperidine]
• IUPAC传统名: 1'-[1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1,2,3-triazole-4-carbonyl]spiro[indene-1,4'-piperidine]
• 别名: 1'-{[1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1H-1,2,3-triazol-4-yl]carbonyl}spiro[indene-1,4'-piperidine]

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.4204032
• LogD (pH = 7.4): 3.4204035
• Log P: 3.4204035
• 摩尔折射率: 132.1511 cm^3
• 极化性: 45.628284 Å^3
• 极化表面积: 69.48 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: 6
• 质子供体: 0
• Log P: 2.85
• LOG S: -5.61
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 3