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

• ChemBase编号: 821951
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: c1(C(=O)N2CCC3(CC(NC3)C(=O)O)CC2)c(N2CCCC2)cccc1
• Canonical SMILES: OC(=O)C1NCC2(C1)CCN(CC2)C(=O)c1ccccc1N1CCCC1
• InChI: InChI=1S/C20H27N3O3/c24-18(15-5-1-2-6-17(15)22-9-3-4-10-22)23-11-7-20(8-12-23)13-16(19(25)26)21-14-20/h1-2,5-6,16,21H,3-4,7-14H2,(H,25,26)
• InChIKey: SNLRPPGVFCKWAT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.2757767
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.98837924
• LogD (pH = 7.4): -0.9877301
• Log P: -0.9876926
• 摩尔折射率: 100.3702 cm^3
• 极化性: 38.10597 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: -0.09
• LOG S: -5.11
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 3