8-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 547784
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(Cc1nc([nH]c1)CC1CCCC1)CC2
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)Cc1c[nH]c(n1)CC1CCCC1)C
• InChI: InChI=1S/C20H30N4O3/c1-23-18(25)11-16(19(26)27)20(23)6-8-24(9-7-20)13-15-12-21-17(22-15)10-14-4-2-3-5-14/h12,14,16H,2-11,13H2,1H3,(H,21,22)(H,26,27)
• InChIKey: JFJPTEDXYAPCHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 8-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 8-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6268997
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7519097
• LogD (pH = 7.4): -1.9648062
• Log P: -1.7361481
• 摩尔折射率: 101.2434 cm^3
• 极化性: 39.459248 Å^3
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.76
• LOG S: -2.58
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 5