1'-(1H-1,2,3-benzotriazole-5-carbonyl)-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one

• ChemBase编号: 667713
• 分子式: C19H17N5O2
• 平均质量: 347.37058
• 单一同位素质量: 347.13822481
• SMILES: C12(C(=O)Nc3c1cccc3)CN(C(=O)c1cc3nn[nH]c3cc1)CCC2
• Canonical SMILES: O=C1Nc2c(C31CCCN(C3)C(=O)c1ccc3c(c1)nn[nH]3)cccc2
• InChI: InChI=1S/C19H17N5O2/c25-17(12-6-7-15-16(10-12)22-23-21-15)24-9-3-8-19(11-24)13-4-1-2-5-14(13)20-18(19)26/h1-2,4-7,10H,3,8-9,11H2,(H,20,26)(H,21,22,23)
• InChIKey: YKFGHSMAVRDDHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-(1H-1,2,3-benzotriazole-5-carbonyl)-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one
• IUPAC传统名: 1'-(1H-1,2,3-benzotriazole-5-carbonyl)-1H-spiro[indole-3,3'-piperidine]-2-one
• 别名: 1'-(1H-1,2,3-benzotriazol-5-ylcarbonyl)spiro[indole-3,3'-piperidin]-2(1H)-one

理论计算性质

JChem

• Acid pKa: 8.206648
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9783343
• LogD (pH = 7.4): 1.9178326
• Log P: 1.9791671
• 摩尔折射率: 97.9731 cm^3
• 极化性: 36.983757 Å^3
• 极化表面积: 90.98 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: 2
• Log P: 1.69
• LOG S: -3.18
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 1