2-(4-chloro-1-methyl-1H-indole-2-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 500829
• 分子式: C19H22ClN3O3
• 平均质量: 375.84928
• 单一同位素质量: 375.13496926
• SMILES: c1(C(=O)N2C(C(=O)O)CC3(C2)CCNCC3)n(c2c(c1)c(Cl)ccc2)C
• Canonical SMILES: OC(=O)C1CC2(CN1C(=O)c1cc3c(n1C)cccc3Cl)CCNCC2
• InChI: InChI=1S/C19H22ClN3O3/c1-22-14-4-2-3-13(20)12(14)9-15(22)17(24)23-11-19(5-7-21-8-6-19)10-16(23)18(25)26/h2-4,9,16,21H,5-8,10-11H2,1H3,(H,25,26)
• InChIKey: YIUQZDORNFURAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chloro-1-methyl-1H-indole-2-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 2-(4-chloro-1-methylindole-2-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 2-[(4-chloro-1-methyl-1H-indol-2-yl)carbonyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7046561
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.66067475
• LogD (pH = 7.4): -0.65594894
• Log P: -0.6554951
• 摩尔折射率: 99.0661 cm^3
• 极化性: 39.17614 Å^3
• 极化表面积: 74.57 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.45
• LOG S: -2.33
• 极化表面积: 74.57 Å^2
• 可自由旋转的化学键: 2