9-(5-ethyl-2-methylpyrimidin-4-yl)-2-[3-(1H-imidazol-1-yl)propyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 389020
• 分子式: C22H32N6O
• 平均质量: 396.52908
• 单一同位素质量: 396.26375967
• SMILES: c1(nc(ncc1CC)C)N1CCC2(CN(C(=O)CC2)CCCn2cncc2)CC1
• Canonical SMILES: CCc1cnc(nc1N1CCC2(CC1)CCC(=O)N(C2)CCCn1cncc1)C
• InChI: InChI=1S/C22H32N6O/c1-3-19-15-24-18(2)25-21(19)27-12-7-22(8-13-27)6-5-20(29)28(16-22)11-4-10-26-14-9-23-17-26/h9,14-15,17H,3-8,10-13,16H2,1-2H3
• InChIKey: KHDHLVVJSBUTPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(5-ethyl-2-methylpyrimidin-4-yl)-2-[3-(1H-imidazol-1-yl)propyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(5-ethyl-2-methylpyrimidin-4-yl)-2-[3-(imidazol-1-yl)propyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(5-ethyl-2-methylpyrimidin-4-yl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.87990034
• LogD (pH = 7.4): 2.0930126
• Log P: 2.189103
• 摩尔折射率: 115.699 cm^3
• 极化性: 43.307354 Å^3
• 极化表面积: 67.15 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: 4
• 质子供体: 0
• Log P: 1.68
• LOG S: -3.53
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6