8-(4-methoxy-2-methylbenzoyl)-3-phenyl-1,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 335403
• 分子式: C23H26N2O3
• 平均质量: 378.46414
• 单一同位素质量: 378.1943427
• SMILES: C1(=O)NC2(CC1c1ccccc1)CCN(C(=O)c1c(cc(cc1)OC)C)CC2
• Canonical SMILES: COc1ccc(c(c1)C)C(=O)N1CCC2(CC1)NC(=O)C(C2)c1ccccc1
• InChI: InChI=1S/C23H26N2O3/c1-16-14-18(28-2)8-9-19(16)22(27)25-12-10-23(11-13-25)15-20(21(26)24-23)17-6-4-3-5-7-17/h3-9,14,20H,10-13,15H2,1-2H3,(H,24,26)
• InChIKey: NRVCICCADCOTND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(4-methoxy-2-methylbenzoyl)-3-phenyl-1,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-(4-methoxy-2-methylbenzoyl)-3-phenyl-1,8-diazaspiro[4.5]decan-2-one
• 别名: 8-(4-methoxy-2-methylbenzoyl)-3-phenyl-1,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 13.92416
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4845743
• LogD (pH = 7.4): 2.4845746
• Log P: 2.4845748
• 摩尔折射率: 108.7142 cm^3
• 极化性: 41.517166 Å^3
• 极化表面积: 58.64 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: 1
• Log P: 1.92
• LOG S: -3.6
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 3