N-(3,5-dimethylphenyl)-3-oxo-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecane-9-carboxamide

• ChemBase编号: 324938
• 分子式: C23H33N3O3
• 平均质量: 399.52642
• 单一同位素质量: 399.25219193
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)Nc1cc(cc(c1)C)C)CC2)CC1OCCC1
• Canonical SMILES: Cc1cc(cc(c1)C)NC(=O)N1CCC2(CC1)CCC(=O)N(C2)CC1CCCO1
• InChI: InChI=1S/C23H33N3O3/c1-17-12-18(2)14-19(13-17)24-22(28)25-9-7-23(8-10-25)6-5-21(27)26(16-23)15-20-4-3-11-29-20/h12-14,20H,3-11,15-16H2,1-2H3,(H,24,28)
• InChIKey: FZSVUJTUBDIWDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,5-dimethylphenyl)-3-oxo-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecane-9-carboxamide
• IUPAC传统名: N-(3,5-dimethylphenyl)-3-oxo-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecane-9-carboxamide
• 别名: N-(3,5-dimethylphenyl)-3-oxo-2-(tetrahydrofuran-2-ylmethyl)-2,9-diazaspiro[5.5]undecane-9-carboxamide

理论计算性质

JChem

• 极化性: 43.53317 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
• Acid pKa: 13.435824
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6547377
• LogD (pH = 7.4): 2.6547375
• Log P: 2.654738
• 摩尔折射率: 114.8903 cm^3

Provided by Chembridge

• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1
• Log P: 2.03
• LOG S: -3.85