N-tert-butyl-9-oxo-8-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecane-2-carboxamide

• ChemBase编号: 466322
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)NC(C)(C)C)CCC2)Cc1cnccc1
• Canonical SMILES: O=C1CCC2(CN1Cc1cccnc1)CCCN(C2)C(=O)NC(C)(C)C
• InChI: InChI=1S/C20H30N4O2/c1-19(2,3)22-18(26)23-11-5-8-20(14-23)9-7-17(25)24(15-20)13-16-6-4-10-21-12-16/h4,6,10,12H,5,7-9,11,13-15H2,1-3H3,(H,22,26)
• InChIKey: ZZRSBZZHEMBVBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-tert-butyl-9-oxo-8-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecane-2-carboxamide
• IUPAC传统名: N-tert-butyl-9-oxo-8-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecane-2-carboxamide
• 别名: N-(tert-butyl)-9-oxo-8-(3-pyridinylmethyl)-2,8-diazaspiro[5.5]undecane-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.050892
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8361299
• LogD (pH = 7.4): 0.9073958
• Log P: 0.9084055
• 摩尔折射率: 101.1021 cm^3
• 极化性: 39.149406 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.51
• LOG S: -1.8
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 3