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

• ChemBase编号: 734558
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: c1(n[nH]c2c1cccc2)C(=O)N1CCC2(CN(C(C(=O)O)C2)C)CC1
• Canonical SMILES: CN1CC2(CC1C(=O)O)CCN(CC2)C(=O)c1n[nH]c2c1cccc2
• InChI: InChI=1S/C18H22N4O3/c1-21-11-18(10-14(21)17(24)25)6-8-22(9-7-18)16(23)15-12-4-2-3-5-13(12)19-20-15/h2-5,14H,6-11H2,1H3,(H,19,20)(H,24,25)
• InChIKey: NJLXIPOGGXKXJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1H-indazole-3-carbonyl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-(1H-indazole-3-carbonyl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-(1H-indazol-3-ylcarbonyl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.3529104
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6687274
• LogD (pH = 7.4): -1.670216
• Log P: -1.6687515
• 摩尔折射率: 93.3384 cm^3
• 极化性: 36.486935 Å^3
• 极化表面积: 89.53 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: 5
• 质子供体: 2
• Log P: -0.3
• LOG S: -4.82
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 2