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

• ChemBase编号: 346152
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(C(=O)C1CC1)CC2)Cc1ncc(cc1)CC
• Canonical SMILES: CCc1ccc(nc1)CN1CC2(CC1C(=O)O)CCN(CC2)C(=O)C1CC1
• InChI: InChI=1S/C21H29N3O3/c1-2-15-3-6-17(22-12-15)13-24-14-21(11-18(24)20(26)27)7-9-23(10-8-21)19(25)16-4-5-16/h3,6,12,16,18H,2,4-5,7-11,13-14H2,1H3,(H,26,27)
• InChIKey: WFAYKBIVMPGRKG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.2124256
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.90220773
• LogD (pH = 7.4): -0.92302984
• Log P: -0.9025949
• 摩尔折射率: 101.9997 cm^3
• 极化性: 39.885735 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: 0.98
• LOG S: -3.52
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 5