N-(2-methylphenyl)-3-oxo-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecane-9-carboxamide

• ChemBase编号: 435842
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: C(=O)(N1CCC2(CN(C(=O)CC2)CC2OCCC2)CC1)Nc1c(C)cccc1
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(=O)N(C2)CC1CCCO1)Nc1ccccc1C
• InChI: InChI=1S/C22H31N3O3/c1-17-5-2-3-7-19(17)23-21(27)24-12-10-22(11-13-24)9-8-20(26)25(16-22)15-18-6-4-14-28-18/h2-3,5,7,18H,4,6,8-16H2,1H3,(H,23,27)
• InChIKey: WEOKNNHIOYIGOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methylphenyl)-3-oxo-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecane-9-carboxamide
• IUPAC传统名: N-(2-methylphenyl)-3-oxo-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecane-9-carboxamide
• 别名: N-(2-methylphenyl)-3-oxo-2-(tetrahydrofuran-2-ylmethyl)-2,9-diazaspiro[5.5]undecane-9-carboxamide

理论计算性质

JChem

• Acid pKa: 13.609079
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1413162
• LogD (pH = 7.4): 2.1413162
• Log P: 2.1413167
• 摩尔折射率: 109.8491 cm^3
• 极化性: 41.77107 Å^3
• 极化表面积: 61.88 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: 1.57
• LOG S: -3.35
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3