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

• ChemBase编号: 480411
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: N1(C(=O)CCC2(C1)CN(C1CCOCC1)CCC2)CCc1nc[nH]c1
• Canonical SMILES: O=C1CCC2(CN1CCc1c[nH]cn1)CCCN(C2)C1CCOCC1
• InChI: InChI=1S/C19H30N4O2/c24-18-2-7-19(14-23(18)9-3-16-12-20-15-21-16)6-1-8-22(13-19)17-4-10-25-11-5-17/h12,15,17H,1-11,13-14H2,(H,20,21)
• InChIKey: FESCTFXUYJXCDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1H-imidazol-4-yl)ethyl]-8-(oxan-4-yl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(1H-imidazol-4-yl)ethyl]-8-(oxan-4-yl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(1H-imidazol-4-yl)ethyl]-8-(tetrahydro-2H-pyran-4-yl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 13.102008
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.1017265
• LogD (pH = 7.4): -2.2511678
• Log P: 0.116294086
• 摩尔折射率: 97.2163 cm^3
• 极化性: 37.85321 Å^3
• 极化表面积: 61.46 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: 4
• 质子供体: 1
• Log P: 2.31
• LOG S: -3.7
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 4