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

• ChemBase编号: 650898
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: N1(C(=O)CCC2(C1)CN(CC(=O)NCc1c(C)cccc1)CCC2)C(C)C
• Canonical SMILES: O=C(CN1CCCC2(C1)CCC(=O)N(C2)C(C)C)NCc1ccccc1C
• InChI: InChI=1S/C22H33N3O2/c1-17(2)25-16-22(11-9-21(25)27)10-6-12-24(15-22)14-20(26)23-13-19-8-5-4-7-18(19)3/h4-5,7-8,17H,6,9-16H2,1-3H3,(H,23,26)
• InChIKey: NYVWRCJPFWJPFL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.662103
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.16884466
• LogD (pH = 7.4): 1.796105
• Log P: 2.1366146
• 摩尔折射率: 108.6209 cm^3
• 极化性: 42.199993 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: 2.9
• LOG S: -4.38
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5