2-propyl-8-[2-(pyridin-2-yl)ethyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 578936
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(CCc1ncccc1)CC2)CCC
• Canonical SMILES: CCCN1CC2(CC1C(=O)O)CCN(CC2)CCc1ccccn1
• InChI: InChI=1S/C19H29N3O2/c1-2-10-22-15-19(14-17(22)18(23)24)7-12-21(13-8-19)11-6-16-5-3-4-9-20-16/h3-5,9,17H,2,6-8,10-15H2,1H3,(H,23,24)
• InChIKey: XMJWFLSBUUNOHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-propyl-8-[2-(pyridin-2-yl)ethyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 2-propyl-8-[2-(pyridin-2-yl)ethyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 2-propyl-8-[2-(2-pyridinyl)ethyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.8649496
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.862181
• LogD (pH = 7.4): -2.1899953
• Log P: -0.8244177
• 摩尔折射率: 94.6591 cm^3
• 极化性: 37.239536 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.7
• LOG S: -3.84
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 6