9-(2-butoxyacetyl)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 767694
• 分子式: C22H32N2O3
• 平均质量: 372.50108
• 单一同位素质量: 372.24129289
• SMILES: C1(=O)N(CC2(CC1c1ccccc1)CCN(C(=O)COCCCC)CC2)C
• Canonical SMILES: CCCCOCC(=O)N1CCC2(CC1)CN(C)C(=O)C(C2)c1ccccc1
• InChI: InChI=1S/C22H32N2O3/c1-3-4-14-27-16-20(25)24-12-10-22(11-13-24)15-19(21(26)23(2)17-22)18-8-6-5-7-9-18/h5-9,19H,3-4,10-17H2,1-2H3
• InChIKey: OKUXRKQZAUCOCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2-butoxyacetyl)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(2-butoxyacetyl)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(butoxyacetyl)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 19.823683
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1281748
• LogD (pH = 7.4): 2.1281748
• Log P: 2.1281748
• 摩尔折射率: 106.4179 cm^3
• 极化性: 41.44229 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 2.98
• LOG S: -4.46
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6