8-[(2-tert-butyl-5-carbamoylfuran-3-yl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 400462
• 分子式: C20H31N3O4
• 平均质量: 377.47784
• 单一同位素质量: 377.23145649
• SMILES: c1(c(oc(c1)C(=O)N)C(C)(C)C)CN1CCC2(CN(C(C(=O)O)C2)C)CC1
• Canonical SMILES: OC(=O)C1CC2(CN1C)CCN(CC2)Cc1cc(oc1C(C)(C)C)C(=O)N
• InChI: InChI=1S/C20H31N3O4/c1-19(2,3)16-13(9-15(27-16)17(21)24)11-23-7-5-20(6-8-23)10-14(18(25)26)22(4)12-20/h9,14H,5-8,10-12H2,1-4H3,(H2,21,24)(H,25,26)
• InChIKey: YWFLMXKRKINLMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2-tert-butyl-5-carbamoylfuran-3-yl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-[(2-tert-butyl-5-carbamoylfuran-3-yl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-{[5-(aminocarbonyl)-2-tert-butyl-3-furyl]methyl}-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.3106381
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.07363
• LogD (pH = 7.4): -2.301696
• Log P: -1.4503318
• 摩尔折射率: 103.3789 cm^3
• 极化性: 39.715282 Å^3
• 极化表面积: 100.01 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: 6
• 质子供体: 2
• Log P: 0.97
• LOG S: -4.85
• 极化表面积: 100.01 Å^2
• 可自由旋转的化学键: 5