7-(2-cyclohexylethyl)-2-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl}-2,7-diazaspiro[4.5]decane

• ChemBase编号: 522072
• 分子式: C23H37N5O
• 平均质量: 399.57278
• 单一同位素质量: 399.29981083
• SMILES: c1(n2c(nn1)CCCC2)C(=O)N1CC2(CN(CCC3CCCCC3)CCC2)CC1
• Canonical SMILES: O=C(c1nnc2n1CCCC2)N1CCC2(C1)CCCN(C2)CCC1CCCCC1
• InChI: InChI=1S/C23H37N5O/c29-22(21-25-24-20-9-4-5-14-28(20)21)27-16-12-23(18-27)11-6-13-26(17-23)15-10-19-7-2-1-3-8-19/h19H,1-18H2
• InChIKey: OBOCAENHUVEMHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-cyclohexylethyl)-2-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl}-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-(2-cyclohexylethyl)-2-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl}-2,7-diazaspiro[4.5]decane
• 别名: 7-(2-cyclohexylethyl)-2-(5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridin-3-ylcarbonyl)-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.80879414
• LogD (pH = 7.4): 0.32168368
• Log P: 2.6168544
• 摩尔折射率: 117.6163 cm^3
• 极化性: 44.394585 Å^3
• 极化表面积: 54.26 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: 5
• 质子供体: 0
• Log P: 2.75
• LOG S: -4.72
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4