1'-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one

• ChemBase编号: 729343
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: C12(C(=O)Nc3c1cccc3)CN(C(=O)CCc1nc([nH]n1)C)CCC2
• Canonical SMILES: O=C(N1CCCC2(C1)C(=O)Nc1c2cccc1)CCc1n[nH]c(n1)C
• InChI: InChI=1S/C18H21N5O2/c1-12-19-15(22-21-12)7-8-16(24)23-10-4-9-18(11-23)13-5-2-3-6-14(13)20-17(18)25/h2-3,5-6H,4,7-11H2,1H3,(H,20,25)(H,19,21,22)
• InChIKey: CCZIWKNNONGJRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one
• IUPAC传统名: 1'-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-1H-spiro[indole-3,3'-piperidine]-2-one
• 别名: 1'-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]spiro[indole-3,3'-piperidin]-2(1H)-one

理论计算性质

JChem

• Acid pKa: 9.131217
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3041786
• LogD (pH = 7.4): 1.2972032
• Log P: 1.3049756
• 摩尔折射率: 95.5367 cm^3
• 极化性: 35.155178 Å^3
• 极化表面积: 90.98 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: 2
• Log P: 1.03
• LOG S: -2.55
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 3