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

• ChemBase编号: 670999
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: C12(C(=O)N(c3c1cccc3)C)CN(C(=O)CCn1cnnc1)CCC2
• Canonical SMILES: O=C(N1CCCC2(C1)c1ccccc1N(C2=O)C)CCn1cnnc1
• InChI: InChI=1S/C18H21N5O2/c1-21-15-6-3-2-5-14(15)18(17(21)25)8-4-9-23(11-18)16(24)7-10-22-12-19-20-13-22/h2-3,5-6,12-13H,4,7-11H2,1H3
• InChIKey: NYEVCDCDHWVZCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-1'-[3-(4H-1,2,4-triazol-4-yl)propanoyl]-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one
• IUPAC传统名: 1-methyl-1'-[3-(1,2,4-triazol-4-yl)propanoyl]spiro[indole-3,3'-piperidine]-2-one
• 别名: 1-methyl-1'-[3-(4H-1,2,4-triazol-4-yl)propanoyl]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): -0.2829113
• LogD (pH = 7.4): -0.28263918
• Log P: -0.28263572
• 摩尔折射率: 94.6844 cm^3
• 极化性: 35.24062 Å^3
• 极化表面积: 71.33 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: 4
• 质子供体: 0
• Log P: 0.76
• LOG S: -2.32
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 3