8-(2-methyl-2-phenoxypropanoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 790457
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: C(=O)(N1CCC2(CC(NC2)C(=O)O)CC1)C(Oc1ccccc1)(C)C
• Canonical SMILES: OC(=O)C1NCC2(C1)CCN(CC2)C(=O)C(Oc1ccccc1)(C)C
• InChI: InChI=1S/C19H26N2O4/c1-18(2,25-14-6-4-3-5-7-14)17(24)21-10-8-19(9-11-21)12-15(16(22)23)20-13-19/h3-7,15,20H,8-13H2,1-2H3,(H,22,23)
• InChIKey: AXLSOFUZWHYWQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2-methyl-2-phenoxypropanoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-(2-methyl-2-phenoxypropanoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-(2-methyl-2-phenoxypropanoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.4290634
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.83724946
• LogD (pH = 7.4): -0.8373039
• Log P: -0.83723086
• 摩尔折射率: 92.8994 cm^3
• 极化性: 36.751007 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.24
• LOG S: -4.86
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 4