8-{[3-(2-hydroxyethoxy)phenyl]methyl}-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 753157
• 分子式: C19H26N2O5
• 平均质量: 362.42014
• 单一同位素质量: 362.18417194
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(CC2)Cc1cc(OCCO)ccc1
• Canonical SMILES: OCCOc1cccc(c1)CN1CCC2(CC1)C(CC(=O)N2C)C(=O)O
• InChI: InChI=1S/C19H26N2O5/c1-20-17(23)12-16(18(24)25)19(20)5-7-21(8-6-19)13-14-3-2-4-15(11-14)26-10-9-22/h2-4,11,16,22H,5-10,12-13H2,1H3,(H,24,25)
• InChIKey: SNMAOORRIHBPDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[3-(2-hydroxyethoxy)phenyl]methyl}-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 8-{[3-(2-hydroxyethoxy)phenyl]methyl}-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 8-[3-(2-hydroxyethoxy)benzyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8314037
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.881117
• LogD (pH = 7.4): -2.9075327
• Log P: -2.8768826
• 摩尔折射率: 95.9493 cm^3
• 极化性: 37.394516 Å^3
• 极化表面积: 90.31 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: 6
• 质子供体: 2
• Log P: 0.26
• LOG S: -3.38
• 极化表面积: 90.31 Å^2
• 可自由旋转的化学键: 6