2-[8-(cyclopropylmethyl)-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl]-N-[(2-methylphenyl)methyl]acetamide

• ChemBase编号: 744693
• 分子式: C23H33N3O2
• 平均质量: 383.52702
• 单一同位素质量: 383.25727731
• SMILES: N1(C(=O)CCC2(C1)CN(CC(=O)NCc1c(C)cccc1)CCC2)CC1CC1
• Canonical SMILES: O=C(CN1CCCC2(C1)CCC(=O)N(C2)CC1CC1)NCc1ccccc1C
• InChI: InChI=1S/C23H33N3O2/c1-18-5-2-3-6-20(18)13-24-21(27)15-25-12-4-10-23(16-25)11-9-22(28)26(17-23)14-19-7-8-19/h2-3,5-6,19H,4,7-17H2,1H3,(H,24,27)
• InChIKey: KRQFMFSBDAYJPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[8-(cyclopropylmethyl)-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl]-N-[(2-methylphenyl)methyl]acetamide
• IUPAC传统名: 2-[8-(cyclopropylmethyl)-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl]-N-[(2-methylphenyl)methyl]acetamide
• 别名: 2-[8-(cyclopropylmethyl)-9-oxo-2,8-diazaspiro[5.5]undec-2-yl]-N-(2-methylbenzyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.439775
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.12457051
• LogD (pH = 7.4): 1.7733384
• Log P: 2.1438088
• 摩尔折射率: 111.3955 cm^3
• 极化性: 43.312424 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.92
• LOG S: -4.49
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6