2-[2-(1H-imidazol-4-yl)ethyl]-8-(morpholine-4-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 514942
• 分子式: C19H29N5O3
• 平均质量: 375.46526
• 单一同位素质量: 375.22703981
• SMILES: C(=O)(N1CC2(CN(C(=O)CC2)CCc2nc[nH]c2)CCC1)N1CCOCC1
• Canonical SMILES: O=C(N1CCCC2(C1)CCC(=O)N(C2)CCc1nc[nH]c1)N1CCOCC1
• InChI: InChI=1S/C19H29N5O3/c25-17-2-5-19(13-23(17)7-3-16-12-20-15-21-16)4-1-6-24(14-19)18(26)22-8-10-27-11-9-22/h12,15H,1-11,13-14H2,(H,20,21)
• InChIKey: HREGRDDWJXEXHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1H-imidazol-4-yl)ethyl]-8-(morpholine-4-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(1H-imidazol-4-yl)ethyl]-8-(morpholine-4-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(1H-imidazol-4-yl)ethyl]-8-(morpholin-4-ylcarbonyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 13.101818
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5117129
• LogD (pH = 7.4): -0.7746974
• Log P: -0.72269154
• 摩尔折射率: 100.5566 cm^3
• 极化性: 38.72164 Å^3
• 极化表面积: 81.77 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: 4
• 质子供体: 1
• Log P: -0.21
• LOG S: -3.07
• 极化表面积: 81.77 Å^2
• 可自由旋转的化学键: 3