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

• ChemBase编号: 379891
• 分子式: C20H30N2O2
• 平均质量: 330.4644
• 单一同位素质量: 330.23072821
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(Cc1cc(ccc1)C)CC2)CCC
• Canonical SMILES: CCCN1CC2(CC1C(=O)O)CCN(CC2)Cc1cccc(c1)C
• InChI: InChI=1S/C20H30N2O2/c1-3-9-22-15-20(13-18(22)19(23)24)7-10-21(11-8-20)14-17-6-4-5-16(2)12-17/h4-6,12,18H,3,7-11,13-15H2,1-2H3,(H,23,24)
• InChIKey: SEHGMMCBILQDTQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.8143015
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3198795
• LogD (pH = 7.4): -0.59649897
• Log P: 0.5962449
• 摩尔折射率: 97.68 cm^3
• 极化性: 38.140877 Å^3
• 极化表面积: 43.78 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: 4
• 质子供体: 1
• Log P: 3.13
• LOG S: -6.35
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5