8-[2-(5-amino-1H-1,2,3,4-tetrazol-1-yl)acetyl]-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 394916
• 分子式: C17H25N9O2
• 平均质量: 387.4395
• 单一同位素质量: 387.21312109
• SMILES: n1(c(nnn1)N)CC(=O)N1CC2(CN(C(=O)CC2)CCc2nc[nH]c2)CCC1
• Canonical SMILES: O=C(N1CCCC2(C1)CCC(=O)N(C2)CCc1nc[nH]c1)Cn1nnnc1N
• InChI: InChI=1S/C17H25N9O2/c18-16-21-22-23-26(16)9-15(28)24-6-1-4-17(10-24)5-2-14(27)25(11-17)7-3-13-8-19-12-20-13/h8,12H,1-7,9-11H2,(H,19,20)(H2,18,21,23)
• InChIKey: GDXZMVNOYVRBIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(5-amino-1H-1,2,3,4-tetrazol-1-yl)acetyl]-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-[2-(5-amino-1,2,3,4-tetrazol-1-yl)acetyl]-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[(5-amino-1H-tetrazol-1-yl)acetyl]-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 13.101789
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.4976542
• LogD (pH = 7.4): -1.7606387
• Log P: -1.708633
• 摩尔折射率: 114.1612 cm^3
• 极化性: 37.963505 Å^3
• 极化表面积: 138.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.51
• LOG S: -2.04
• 极化表面积: 138.92 Å^2
• 可自由旋转的化学键: 5