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

• ChemBase编号: 448119
• 分子式: C23H33N3O3
• 平均质量: 399.52642
• 单一同位素质量: 399.25219193
• SMILES: C(=O)(N1CCC2(CN(C(=O)CC2)CC2OCCC2)CC1)Nc1c(c(ccc1)C)C
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(=O)N(C2)CC1CCCO1)Nc1cccc(c1C)C
• InChI: InChI=1S/C23H33N3O3/c1-17-5-3-7-20(18(17)2)24-22(28)25-12-10-23(11-13-25)9-8-21(27)26(16-23)15-19-6-4-14-29-19/h3,5,7,19H,4,6,8-16H2,1-2H3,(H,24,28)
• InChIKey: SICNVNHBMCRGMI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.615257
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6547377
• LogD (pH = 7.4): 2.6547377
• Log P: 2.654738
• 摩尔折射率: 114.8903 cm^3
• 极化性: 43.53357 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: 2.03
• LOG S: -3.85
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3