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

• ChemBase编号: 731793
• 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(Cc1c(OC3CCCC3)cccc1)CC2
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)Cc1ccccc1OC1CCCC1)C
• InChI: InChI=1S/C22H30N2O4/c1-23-20(25)14-18(21(26)27)22(23)10-12-24(13-11-22)15-16-6-2-5-9-19(16)28-17-7-3-4-8-17/h2,5-6,9,17-18H,3-4,7-8,10-15H2,1H3,(H,26,27)
• InChIKey: MQLXLFNMUMJNNW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.654509
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.83371115
• LogD (pH = 7.4): -0.8806015
• Log P: -0.83177054
• 摩尔折射率: 106.0702 cm^3
• 极化性: 41.536785 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