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

• ChemBase编号: 738130
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: C12(C(=O)N(c3c1cccc3)C)CN(C(=O)CCc1nc([nH]n1)N)CCC2
• Canonical SMILES: O=C(N1CCCC2(C1)c1ccccc1N(C2=O)C)CCc1n[nH]c(n1)N
• InChI: InChI=1S/C18H22N6O2/c1-23-13-6-3-2-5-12(13)18(16(23)26)9-4-10-24(11-18)15(25)8-7-14-20-17(19)22-21-14/h2-3,5-6H,4,7-11H2,1H3,(H3,19,20,21,22)
• InChIKey: CAILCLYYTJZZLX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.454674
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.8125692
• LogD (pH = 7.4): 0.808719
• Log P: 0.8447579
• 摩尔折射率: 98.3856 cm^3
• 极化性: 36.379078 Å^3
• 极化表面积: 108.21 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: 0.64
• LOG S: -2.33
• 极化表面积: 108.21 Å^2
• 可自由旋转的化学键: 3