2-cyclopropanecarbonyl-8-(quinolin-2-ylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 549387
• 分子式: C23H27N3O3
• 平均质量: 393.47878
• 单一同位素质量: 393.20524174
• SMILES: N1(C(=O)C2CC2)C(C(=O)O)CC2(C1)CCN(Cc1nc3c(cc1)cccc3)CC2
• Canonical SMILES: O=C(N1CC2(CC1C(=O)O)CCN(CC2)Cc1ccc2c(n1)cccc2)C1CC1
• InChI: InChI=1S/C23H27N3O3/c27-21(17-5-6-17)26-15-23(13-20(26)22(28)29)9-11-25(12-10-23)14-18-8-7-16-3-1-2-4-19(16)24-18/h1-4,7-8,17,20H,5-6,9-15H2,(H,28,29)
• InChIKey: MCFUPUMALTZYJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropanecarbonyl-8-(quinolin-2-ylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 2-cyclopropanecarbonyl-8-(quinolin-2-ylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 2-(cyclopropylcarbonyl)-8-(2-quinolinylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: 1.25
• LOG S: -3.14
• 极化表面积: 73.74 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 3.4991026
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.48723364
• LogD (pH = 7.4): -0.5492603
• Log P: -0.48678377
• 摩尔折射率: 108.4357 cm^3
• 极化性: 43.778748 Å^3
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 4