8-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 778630
• 分子式: C19H23ClN4O3
• 平均质量: 390.86392
• 单一同位素质量: 390.1458683
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(Cc1nn(c3c1c(Cl)ccc3)C)CC2
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)Cc1nn(c2c1c(Cl)ccc2)C)C
• InChI: InChI=1S/C19H23ClN4O3/c1-22-16(25)10-12(18(26)27)19(22)6-8-24(9-7-19)11-14-17-13(20)4-3-5-15(17)23(2)21-14/h3-5,12H,6-11H2,1-2H3,(H,26,27)
• InChIKey: BLOQZRFSOMTKLI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7016377
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8494227
• LogD (pH = 7.4): -2.1083858
• Log P: -1.8568715
• 摩尔折射率: 112.7075 cm^3
• 极化性: 40.34962 Å^3
• 极化表面积: 78.67 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: 5
• 质子供体: 1
• Log P: 1.63
• LOG S: -3.44
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 3