N-tert-butyl-3-oxo-2-[2-(pyridin-4-yl)ethyl]-2,9-diazaspiro[5.5]undecane-9-carboxamide

• ChemBase编号: 781197
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: C(=O)(N1CCC2(CN(C(=O)CC2)CCc2ccncc2)CC1)NC(C)(C)C
• Canonical SMILES: O=C1CCC2(CN1CCc1ccncc1)CCN(CC2)C(=O)NC(C)(C)C
• InChI: InChI=1S/C21H32N4O2/c1-20(2,3)23-19(27)24-14-9-21(10-15-24)8-4-18(26)25(16-21)13-7-17-5-11-22-12-6-17/h5-6,11-12H,4,7-10,13-16H2,1-3H3,(H,23,27)
• InChIKey: KYUDDCFSENQISF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-tert-butyl-3-oxo-2-[2-(pyridin-4-yl)ethyl]-2,9-diazaspiro[5.5]undecane-9-carboxamide
• IUPAC传统名: N-tert-butyl-3-oxo-2-[2-(pyridin-4-yl)ethyl]-2,9-diazaspiro[5.5]undecane-9-carboxamide
• 别名: N-(tert-butyl)-3-oxo-2-(2-pyridin-4-ylethyl)-2,9-diazaspiro[5.5]undecane-9-carboxamide

理论计算性质

JChem

• Acid pKa: 15.322772
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.92486626
• LogD (pH = 7.4): 1.0394231
• Log P: 1.0411593
• 摩尔折射率: 106.0111 cm^3
• 极化性: 40.99069 Å^3
• 极化表面积: 65.54 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: 3
• 质子供体: 1
• Log P: 1.93
• LOG S: -2.26
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 4