2-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 504812
• 分子式: C22H34N2O3
• 平均质量: 374.51696
• 单一同位素质量: 374.25694296
• SMILES: N1(C(=O)CCC2(C1)CCNCC2)CC(COc1ccc(C(C)(C)C)cc1)O
• Canonical SMILES: OC(CN1CC2(CCNCC2)CCC1=O)COc1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C22H34N2O3/c1-21(2,3)17-4-6-19(7-5-17)27-15-18(25)14-24-16-22(9-8-20(24)26)10-12-23-13-11-22/h4-7,18,23,25H,8-16H2,1-3H3
• InChIKey: URLQOSJUXKOVGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 14.060103
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.9695674
• LogD (pH = 7.4): -0.28219643
• Log P: 2.2504358
• 摩尔折射率: 107.0361 cm^3
• 极化性: 42.286434 Å^3
• 极化表面积: 61.8 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: 4
• 质子供体: 2
• Log P: 3.22
• LOG S: -4.68
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6