1-methyl-4-{1-[2-(piperidin-2-yl)ethyl]-1H-1,2,3-triazole-4-carbonyl}-1,4,9-triazaspiro[5.5]undecane

• ChemBase编号: 342789
• 分子式: C19H33N7O
• 平均质量: 375.51162
• 单一同位素质量: 375.27465871
• SMILES: c1(nnn(c1)CCC1NCCCC1)C(=O)N1CC2(N(CC1)C)CCNCC2
• Canonical SMILES: CN1CCN(CC21CCNCC2)C(=O)c1nnn(c1)CCC1CCCCN1
• InChI: InChI=1S/C19H33N7O/c1-24-12-13-25(15-19(24)6-9-20-10-7-19)18(27)17-14-26(23-22-17)11-5-16-4-2-3-8-21-16/h14,16,20-21H,2-13,15H2,1H3
• InChIKey: VRAJSPDPGVAKNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{1-[2-(piperidin-2-yl)ethyl]-1H-1,2,3-triazole-4-carbonyl}-1,4,9-triazaspiro[5.5]undecane
• IUPAC传统名: 1-methyl-4-{1-[2-(piperidin-2-yl)ethyl]-1,2,3-triazole-4-carbonyl}-1,4,9-triazaspiro[5.5]undecane
• 别名: 1-methyl-4-{[1-(2-piperidin-2-ylethyl)-1H-1,2,3-triazol-4-yl]carbonyl}-1,4,9-triazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -7.2504573
• LogD (pH = 7.4): -5.5405912
• Log P: -0.2755912
• 摩尔折射率: 117.3163 cm^3
• 极化性: 40.890396 Å^3
• 极化表面积: 78.32 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: 2
• Log P: -0.73
• LOG S: -2.62
• 极化表面积: 78.32 Å^2
• 可自由旋转的化学键: 4