8-[4-(pyrrolidin-1-yl)benzoyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 607945
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: C(=O)(N1CCC2(CC(NC2)C(=O)O)CC1)c1ccc(N2CCCC2)cc1
• Canonical SMILES: OC(=O)C1NCC2(C1)CCN(CC2)C(=O)c1ccc(cc1)N1CCCC1
• InChI: InChI=1S/C20H27N3O3/c24-18(15-3-5-16(6-4-15)22-9-1-2-10-22)23-11-7-20(8-12-23)13-17(19(25)26)21-14-20/h3-6,17,21H,1-2,7-14H2,(H,25,26)
• InChIKey: RLYROJCYZWMRDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[4-(pyrrolidin-1-yl)benzoyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-[4-(pyrrolidin-1-yl)benzoyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-[4-(1-pyrrolidinyl)benzoyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid (non-preferred name)

理论计算性质

JChem

• Acid pKa: 1.3994111
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.99516827
• LogD (pH = 7.4): -0.98781514
• Log P: -0.9879081
• 摩尔折射率: 100.3702 cm^3
• 极化性: 38.104034 Å^3
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.41
• LOG S: -4.23
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 3