2-{2-cyclopropyl-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl}-N-[(2-methylphenyl)methyl]acetamide

• ChemBase编号: 610089
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: N1(C(=O)CCC2(C1)CCN(CC(=O)NCc1c(C)cccc1)CC2)C1CC1
• Canonical SMILES: O=C(CN1CCC2(CC1)CCC(=O)N(C2)C1CC1)NCc1ccccc1C
• InChI: InChI=1S/C22H31N3O2/c1-17-4-2-3-5-18(17)14-23-20(26)15-24-12-10-22(11-13-24)9-8-21(27)25(16-22)19-6-7-19/h2-5,19H,6-16H2,1H3,(H,23,26)
• InChIKey: YHFSEMNEAZHTKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-cyclopropyl-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl}-N-[(2-methylphenyl)methyl]acetamide
• IUPAC传统名: 2-{2-cyclopropyl-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl}-N-[(2-methylphenyl)methyl]acetamide
• 别名: 2-(2-cyclopropyl-3-oxo-2,9-diazaspiro[5.5]undec-9-yl)-N-(2-methylbenzyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.403469
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.46167645
• LogD (pH = 7.4): 1.2290728
• Log P: 1.6728886
• 摩尔折射率: 106.8187 cm^3
• 极化性: 41.470245 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.26
• LOG S: -3.82
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5