9-[2-(5-amino-1H-1,2,3,4-tetrazol-1-yl)acetyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 458314
• 分子式: C17H27N7O3
• 平均质量: 377.44138
• 单一同位素质量: 377.21753776
• SMILES: n1(c(nnn1)N)CC(=O)N1CCC2(CN(C(=O)CC2)CC2OCCC2)CC1
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(=O)N(C2)CC1CCCO1)Cn1nnnc1N
• InChI: InChI=1S/C17H27N7O3/c18-16-19-20-21-24(16)11-15(26)22-7-5-17(6-8-22)4-3-14(25)23(12-17)10-13-2-1-9-27-13/h13H,1-12H2,(H2,18,19,21)
• InChIKey: BCJAQTCJOUSKKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[2-(5-amino-1H-1,2,3,4-tetrazol-1-yl)acetyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[2-(5-amino-1,2,3,4-tetrazol-1-yl)acetyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(5-amino-1H-tetrazol-1-yl)acetyl]-2-(tetrahydrofuran-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 17.289204
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.3704399
• LogD (pH = 7.4): -1.370439
• Log P: -1.370439
• 摩尔折射率: 110.8253 cm^3
• 极化性: 37.051727 Å^3
• 极化表面积: 119.47 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: 6
• 质子供体: 1
• Log P: -1.45
• LOG S: -2.02
• 极化表面积: 119.47 Å^2
• 可自由旋转的化学键: 4