2-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)-1-{1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}ethan-1-one

• ChemBase编号: 718179
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: n1(nnnc1C)CC(=O)N1CCC2(N(CC(C2)c2ccccc2)C)CC1
• Canonical SMILES: O=C(N1CCC2(CC1)CC(CN2C)c1ccccc1)Cn1nnnc1C
• InChI: InChI=1S/C19H26N6O/c1-15-20-21-22-25(15)14-18(26)24-10-8-19(9-11-24)12-17(13-23(19)2)16-6-4-3-5-7-16/h3-7,17H,8-14H2,1-2H3
• InChIKey: HEOAWHKWPAJZGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)-1-{1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}ethan-1-one
• IUPAC传统名: 2-(5-methyl-1,2,3,4-tetrazol-1-yl)-1-{1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}ethanone
• 别名: 1-methyl-8-[(5-methyl-1H-tetrazol-1-yl)acetyl]-3-phenyl-1,8-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.9824576
• LogD (pH = 7.4): -1.8832417
• Log P: 0.44931838
• 摩尔折射率: 113.1238 cm^3
• 极化性: 38.211037 Å^3
• 极化表面积: 67.15 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: 1.18
• LOG S: -2.79
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3