2-propyl-8-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 498446
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: c1(n[nH]c2c1CCCC2)C(=O)N1CCC2(CN(C(C(=O)O)C2)CCC)CC1
• Canonical SMILES: CCCN1CC2(CC1C(=O)O)CCN(CC2)C(=O)c1n[nH]c2c1CCCC2
• InChI: InChI=1S/C20H30N4O3/c1-2-9-24-13-20(12-16(24)19(26)27)7-10-23(11-8-20)18(25)17-14-5-3-4-6-15(14)21-22-17/h16H,2-13H2,1H3,(H,21,22)(H,26,27)
• InChIKey: MZOGCMPGPWTLBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-propyl-8-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 2-propyl-8-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 2-propyl-8-(4,5,6,7-tetrahydro-1H-indazol-3-ylcarbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.3905482
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5920775
• LogD (pH = 7.4): -0.5922776
• Log P: -0.59206384
• 摩尔折射率: 103.797 cm^3
• 极化性: 39.177483 Å^3
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.94
• LOG S: -4.8
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 4