9-[(5-ethylpyridin-2-yl)methyl]-2-[3-(1H-imidazol-1-yl)propyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 853301
• 分子式: C23H33N5O
• 平均质量: 395.54102
• 单一同位素质量: 395.2685107
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1ncc(cc1)CC)CC2)CCCn1cncc1
• Canonical SMILES: CCc1ccc(nc1)CN1CCC2(CC1)CCC(=O)N(C2)CCCn1cncc1
• InChI: InChI=1S/C23H33N5O/c1-2-20-4-5-21(25-16-20)17-26-13-8-23(9-14-26)7-6-22(29)28(18-23)12-3-11-27-15-10-24-19-27/h4-5,10,15-16,19H,2-3,6-9,11-14,17-18H2,1H3
• InChIKey: PEYBMRVQHDYPIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(5-ethylpyridin-2-yl)methyl]-2-[3-(1H-imidazol-1-yl)propyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(5-ethylpyridin-2-yl)methyl]-2-[3-(imidazol-1-yl)propyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(5-ethylpyridin-2-yl)methyl]-2-[3-(1H-imidazol-1-yl)propyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1495134
• LogD (pH = 7.4): 1.0256498
• Log P: 1.5878621
• 摩尔折射率: 115.5318 cm^3
• 极化性: 44.659256 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.55
• LOG S: -2.11
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 7