2-(2-methoxyethyl)-8-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 757792
• 分子式: C18H29N5O3
• 平均质量: 363.45456
• 单一同位素质量: 363.22703981
• SMILES: n1c(n[nH]c1C)CCC(=O)N1CC2(CN(C(=O)CC2)CCOC)CCC1
• Canonical SMILES: COCCN1CC2(CCCN(C2)C(=O)CCc2n[nH]c(n2)C)CCC1=O
• InChI: InChI=1S/C18H29N5O3/c1-14-19-15(21-20-14)4-5-16(24)22-9-3-7-18(12-22)8-6-17(25)23(13-18)10-11-26-2/h3-13H2,1-2H3,(H,19,20,21)
• InChIKey: CQABUAJGOXTYHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxyethyl)-8-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(2-methoxyethyl)-8-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(2-methoxyethyl)-8-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 9.131255
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.17387865
• LogD (pH = 7.4): -0.1808541
• Log P: -0.17308234
• 摩尔折射率: 98.5451 cm^3
• 极化性: 37.353813 Å^3
• 极化表面积: 91.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.32
• LOG S: -2.89
• 极化表面积: 91.42 Å^2
• 可自由旋转的化学键: 6