1-methyl-1'-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one

• ChemBase编号: 858087
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: C1(=O)C2(c3c(N1C)cccc3)CCN(C(=O)CCCn1ncnc1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)c1ccccc1N(C2=O)C)CCCn1cncn1
• InChI: InChI=1S/C19H23N5O2/c1-22-16-6-3-2-5-15(16)19(18(22)26)8-11-23(12-9-19)17(25)7-4-10-24-14-20-13-21-24/h2-3,5-6,13-14H,4,7-12H2,1H3
• InChIKey: ZYSOJZFKBCUBRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-1'-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one
• IUPAC传统名: 1-methyl-1'-[4-(1,2,4-triazol-1-yl)butanoyl]spiro[indole-3,4'-piperidine]-2-one
• 别名: 1-methyl-1'-[4-(1H-1,2,4-triazol-1-yl)butanoyl]spiro[indole-3,4'-piperidin]-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.4464588
• LogD (pH = 7.4): 0.446701
• Log P: 0.44670406
• 摩尔折射率: 109.6032 cm^3
• 极化性: 37.06813 Å^3
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.92
• LOG S: -2.56
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 4