8-[3-(pyrrolidine-1-carbonyl)pyridin-2-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 435891
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: c1(C(=O)N2CCCC2)c(N2CCC3(CC(NC3)C(=O)O)CC2)nccc1
• Canonical SMILES: OC(=O)C1NCC2(C1)CCN(CC2)c1ncccc1C(=O)N1CCCC1
• InChI: InChI=1S/C19H26N4O3/c24-17(23-8-1-2-9-23)14-4-3-7-20-16(14)22-10-5-19(6-11-22)12-15(18(25)26)21-13-19/h3-4,7,15,21H,1-2,5-6,8-13H2,(H,25,26)
• InChIKey: XYZOMROPPORDHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[3-(pyrrolidine-1-carbonyl)pyridin-2-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-[3-(pyrrolidine-1-carbonyl)pyridin-2-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-[3-(1-pyrrolidinylcarbonyl)-2-pyridinyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid (non-preferred name)

理论计算性质

JChem

• Acid pKa: 1.2907594
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.753971
• LogD (pH = 7.4): -1.6130533
• Log P: -1.6115677
• 摩尔折射率: 98.5268 cm^3
• 极化性: 37.232582 Å^3
• 极化表面积: 85.77 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: 5
• 质子供体: 2
• Log P: -0.81
• LOG S: -4.5
• 极化表面积: 85.77 Å^2
• 可自由旋转的化学键: 3