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

• ChemBase编号: 726834
• 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)NCc1c(C)cccc1)CC2)CC1OCCC1
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(=O)N(C2)CC1CCCO1)NCc1ccccc1C
• InChI: InChI=1S/C23H33N3O3/c1-18-5-2-3-6-19(18)15-24-22(28)25-12-10-23(11-13-25)9-8-21(27)26(17-23)16-20-7-4-14-29-20/h2-3,5-6,20H,4,7-17H2,1H3,(H,24,28)
• InChIKey: QLSPQIDJLNAXAR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.139077
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8482208
• LogD (pH = 7.4): 1.8482212
• Log P: 1.8482212
• 摩尔折射率: 112.9033 cm^3
• 极化性: 43.61918 Å^3
• 极化表面积: 61.88 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: 1.92
• LOG S: -3.75
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4