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

• ChemBase编号: 546258
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: C12(C(=O)N(c3c1cccc3)C)CN(C(=O)CCCn1ncnc1)CCC2
• Canonical SMILES: O=C(N1CCCC2(C1)c1ccccc1N(C2=O)C)CCCn1cncn1
• InChI: InChI=1S/C19H23N5O2/c1-22-16-7-3-2-6-15(16)19(18(22)26)9-5-10-23(12-19)17(25)8-4-11-24-14-20-13-21-24/h2-3,6-7,13-14H,4-5,8-12H2,1H3
• InChIKey: QIYAHLMWWORRIB-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-3,3'-piperidine]-2-one
• IUPAC传统名: 1-methyl-1'-[4-(1,2,4-triazol-1-yl)butanoyl]spiro[indole-3,3'-piperidine]-2-one
• 别名: 1-methyl-1'-[4-(1H-1,2,4-triazol-1-yl)butanoyl]spiro[indole-3,3'-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): 0.60236627
• LogD (pH = 7.4): 0.60260844
• Log P: 0.60261154
• 摩尔折射率: 109.4492 cm^3
• 极化性: 37.067963 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: 0.98
• LOG S: -2.61
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 4