1-methyl-9-(1-phenylcyclopentanecarbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase编号: 589543
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: C12(C(=O)NCCN1C)CCN(C(=O)C1(c3ccccc3)CCCC1)CC2
• Canonical SMILES: CN1CCNC(=O)C21CCN(CC2)C(=O)C1(CCCC1)c1ccccc1
• InChI: InChI=1S/C21H29N3O2/c1-23-16-13-22-18(25)21(23)11-14-24(15-12-21)19(26)20(9-5-6-10-20)17-7-3-2-4-8-17/h2-4,7-8H,5-6,9-16H2,1H3,(H,22,25)
• InChIKey: CCXOXGLYUFILCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-9-(1-phenylcyclopentanecarbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC传统名: 1-methyl-9-(1-phenylcyclopentanecarbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one
• 别名: 1-methyl-9-[(1-phenylcyclopentyl)carbonyl]-1,4,9-triazaspiro[5.5]undecan-5-one

理论计算性质

JChem

• Acid pKa: 14.217571
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.47978595
• LogD (pH = 7.4): 1.6656911
• Log P: 1.7539607
• 摩尔折射率: 101.7819 cm^3
• 极化性: 39.705605 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.93
• LOG S: -3.44
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2