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

• ChemBase编号: 669671
• 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)Cc1ccc(cc1)OCCO
• Canonical SMILES: OCCOc1ccc(cc1)CN1CCC2(CC1)C(CC(=O)N2C)C(=O)O
• InChI: InChI=1S/C19H26N2O5/c1-20-17(23)12-16(18(24)25)19(20)6-8-21(9-7-19)13-14-2-4-15(5-3-14)26-11-10-22/h2-5,16,22H,6-13H2,1H3,(H,24,25)
• InChIKey: YVLHFJIZWKFNRS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 37.394485 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
• Acid pKa: 3.8648236
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.8809443
• LogD (pH = 7.4): -2.9072652
• Log P: -2.8763127
• 摩尔折射率: 95.9493 cm^3

Provided by Chembridge

• 极化表面积: 90.31 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 2
• Log P: 0.26
• LOG S: -3.38