2-cyclopropanecarbonyl-8-[(5-ethylpyridin-2-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 497013
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: N1(C(=O)C2CC2)C(C(=O)O)CC2(C1)CCN(Cc1ncc(cc1)CC)CC2
• Canonical SMILES: CCc1ccc(nc1)CN1CCC2(CC1)CC(N(C2)C(=O)C1CC1)C(=O)O
• InChI: InChI=1S/C21H29N3O3/c1-2-15-3-6-17(22-12-15)13-23-9-7-21(8-10-23)11-18(20(26)27)24(14-21)19(25)16-4-5-16/h3,6,12,16,18H,2,4-5,7-11,13-14H2,1H3,(H,26,27)
• InChIKey: FBFKLALWGSFHRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropanecarbonyl-8-[(5-ethylpyridin-2-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 2-cyclopropanecarbonyl-8-[(5-ethylpyridin-2-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 2-(cyclopropylcarbonyl)-8-[(5-ethyl-2-pyridinyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5271301
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8957371
• LogD (pH = 7.4): -1.0234486
• Log P: -0.89761204
• 摩尔折射率: 101.9997 cm^3
• 极化性: 39.88574 Å^3
• 极化表面积: 73.74 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: 5
• 质子供体: 1
• Log P: 0.88
• LOG S: -1.36
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 5