2-[2-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)acetyl]-7-(propan-2-yl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 728432
• 分子式: C15H24N6O2
• 平均质量: 320.39006
• 单一同位素质量: 320.19607404
• SMILES: n1(nnnc1C)CC(=O)N1CC2(C(=O)N(C(C)C)CCC2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)C(C)C)Cn1nnnc1C
• InChI: InChI=1S/C15H24N6O2/c1-11(2)20-7-4-5-15(14(20)23)6-8-19(10-15)13(22)9-21-12(3)16-17-18-21/h11H,4-10H2,1-3H3
• InChIKey: OWVJALBVSGLQTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)acetyl]-7-(propan-2-yl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-isopropyl-2-[2-(5-methyl-1,2,3,4-tetrazol-1-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-isopropyl-2-[(5-methyl-1H-tetrazol-1-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.6805397
• LogD (pH = 7.4): -0.6805387
• Log P: -0.6805387
• 摩尔折射率: 97.4558 cm^3
• 极化性: 32.137913 Å^3
• 极化表面积: 84.22 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: 5
• 质子供体: 0
• Log P: -0.26
• LOG S: -2.62
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 3