N-{2-[1-(hydroxymethyl)-9-[(2-methylphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-oxoethyl}acetamide

• ChemBase编号: 414808
• 分子式: C22H33N3O3
• 平均质量: 387.51572
• 单一同位素质量: 387.25219193
• SMILES: N1(C(=O)CNC(=O)C)CC(C2(CC1)CCN(Cc1c(C)cccc1)CC2)CO
• Canonical SMILES: OCC1CN(CCC21CCN(CC2)Cc1ccccc1C)C(=O)CNC(=O)C
• InChI: InChI=1S/C22H33N3O3/c1-17-5-3-4-6-19(17)14-24-10-7-22(8-11-24)9-12-25(15-20(22)16-26)21(28)13-23-18(2)27/h3-6,20,26H,7-16H2,1-2H3,(H,23,27)
• InChIKey: TVPLKROWKVUJHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[1-(hydroxymethyl)-9-[(2-methylphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-oxoethyl}acetamide
• IUPAC传统名: N-{2-[1-(hydroxymethyl)-9-[(2-methylphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-oxoethyl}acetamide
• 别名: N-{2-[1-(hydroxymethyl)-9-(2-methylbenzyl)-3,9-diazaspiro[5.5]undec-3-yl]-2-oxoethyl}acetamide (non-preferred name)

理论计算性质

JChem

• LogD (pH = 7.4): -1.0660534
• Log P: 0.20006205
• 摩尔折射率: 110.7087 cm^3
• 极化性: 42.820442 Å^3
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.201934
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.7864604

Provided by Chembridge

• Log P: 0.68
• LOG S: -2.61
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2