2-cyclopropanecarbonyl-8-(1H-indole-2-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 859223
• 分子式: C22H25N3O4
• 平均质量: 395.4516
• 单一同位素质量: 395.1845063
• SMILES: N1(C(=O)C2CC2)C(C(=O)O)CC2(C1)CCN(C(=O)c1[nH]c3c(c1)cccc3)CC2
• Canonical SMILES: OC(=O)C1CC2(CN1C(=O)C1CC1)CCN(CC2)C(=O)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C22H25N3O4/c26-19(14-5-6-14)25-13-22(12-18(25)21(28)29)7-9-24(10-8-22)20(27)17-11-15-3-1-2-4-16(15)23-17/h1-4,11,14,18,23H,5-10,12-13H2,(H,28,29)
• InChIKey: DTLHZLCUZGYUSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropanecarbonyl-8-(1H-indole-2-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 2-cyclopropanecarbonyl-8-(1H-indole-2-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 2-(cyclopropylcarbonyl)-8-(1H-indol-2-ylcarbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6346793
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.48342007
• LogD (pH = 7.4): -1.952132
• Log P: 1.3785063
• 摩尔折射率: 106.3297 cm^3
• 极化性: 41.855293 Å^3
• 极化表面积: 93.71 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: 4
• 质子供体: 2
• Log P: -0.38
• LOG S: -3.07
• 极化表面积: 93.71 Å^2
• 可自由旋转的化学键: 3