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

• ChemBase编号: 483219
• 分子式: C22H30N2O4
• 平均质量: 386.4846
• 单一同位素质量: 386.22055745
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(CC2)Cc1ccc(OC2CCCC2)cc1
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)Cc1ccc(cc1)OC1CCCC1)C
• InChI: InChI=1S/C22H30N2O4/c1-23-20(25)14-19(21(26)27)22(23)10-12-24(13-11-22)15-16-6-8-18(9-7-16)28-17-4-2-3-5-17/h6-9,17,19H,2-5,10-15H2,1H3,(H,26,27)
• InChIKey: WAQQSKCWIUWAMV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8643785
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8361253
• LogD (pH = 7.4): -0.8625175
• Log P: -0.83150125
• 摩尔折射率: 106.0702 cm^3
• 极化性: 41.536545 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.73
• LOG S: -4.35
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5