2-methyl-9-[2-(2-methyl-1H-imidazol-1-yl)acetyl]-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 575837
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: C1(=O)N(CC2(CC1c1ccccc1)CCN(C(=O)Cn1c(ncc1)C)CC2)C
• Canonical SMILES: O=C(N1CCC2(CC1)CN(C)C(=O)C(C2)c1ccccc1)Cn1ccnc1C
• InChI: InChI=1S/C22H28N4O2/c1-17-23-10-13-26(17)15-20(27)25-11-8-22(9-12-25)14-19(21(28)24(2)16-22)18-6-4-3-5-7-18/h3-7,10,13,19H,8-9,11-12,14-16H2,1-2H3
• InChIKey: KJMSVSPXDFPQNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-9-[2-(2-methyl-1H-imidazol-1-yl)acetyl]-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-methyl-9-[2-(2-methylimidazol-1-yl)acetyl]-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-methyl-9-[(2-methyl-1H-imidazol-1-yl)acetyl]-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.12208817
• LogD (pH = 7.4): 0.66285187
• Log P: 0.881243
• 摩尔折射率: 107.882 cm^3
• 极化性: 41.55739 Å^3
• 极化表面积: 58.44 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: 3
• 质子供体: 0
• Log P: 1.34
• LOG S: -3.12
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3