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

• ChemBase编号: 631828
• 分子式: C23H32N4O
• 平均质量: 380.52638
• 单一同位素质量: 380.25761166
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1c(cc(cc1)C)C)CC2)CCc1nc[nH]c1
• Canonical SMILES: Cc1ccc(c(c1)C)CN1CCC2(CC1)CCC(=O)N(C2)CCc1c[nH]cn1
• InChI: InChI=1S/C23H32N4O/c1-18-3-4-20(19(2)13-18)15-26-11-8-23(9-12-26)7-5-22(28)27(16-23)10-6-21-14-24-17-25-21/h3-4,13-14,17H,5-12,15-16H2,1-2H3,(H,24,25)
• InChIKey: QURODWGRQXAKOB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.101897
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3840032
• LogD (pH = 7.4): 0.74043745
• Log P: 2.7505164
• 摩尔折射率: 113.5898 cm^3
• 极化性: 43.644188 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.68
• LOG S: -4.26
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5