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

• ChemBase编号: 640223
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: N1(C(=O)C(Oc2ccccc2)(C)C)C(C(=O)O)CC2(C1)CCNCC2
• Canonical SMILES: O=C(C(Oc1ccccc1)(C)C)N1CC2(CC1C(=O)O)CCNCC2
• InChI: InChI=1S/C19H26N2O4/c1-18(2,25-14-6-4-3-5-7-14)17(24)21-13-19(8-10-20-11-9-19)12-15(21)16(22)23/h3-7,15,20H,8-13H2,1-2H3,(H,22,23)
• InChIKey: FAPNSTCYHVVTRF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.627135
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.84198093
• LogD (pH = 7.4): -0.8381717
• Log P: -0.8376999
• 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: 1.35
• LOG S: -2.88
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 4