8-(2,6-dimethylpyridin-4-yl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 585312
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: N1(C(=O)CCC2(C1)CN(c1cc(nc(c1)C)C)CCC2)CCc1nc[nH]c1
• Canonical SMILES: O=C1CCC2(CN1CCc1c[nH]cn1)CCCN(C2)c1cc(C)nc(c1)C
• InChI: InChI=1S/C21H29N5O/c1-16-10-19(11-17(2)24-16)25-8-3-6-21(13-25)7-4-20(27)26(14-21)9-5-18-12-22-15-23-18/h10-12,15H,3-9,13-14H2,1-2H3,(H,22,23)
• InChIKey: NDBFMQLUPVLSBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2,6-dimethylpyridin-4-yl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(2,6-dimethylpyridin-4-yl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-(2,6-dimethyl-4-pyridinyl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 13.101888
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6092471
• LogD (pH = 7.4): -0.5774364
• Log P: 1.0912961
• 摩尔折射率: 106.2654 cm^3
• 极化性: 40.511143 Å^3
• 极化表面积: 65.12 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: 3
• 质子供体: 1
• Log P: 1.88
• LOG S: -3.48
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4