2-(3-{1,8-dioxa-4,11-diazaspiro[5.6]dodecan-4-ylmethyl}phenoxy)acetamide

• ChemBase编号: 779362
• 分子式: C17H25N3O4
• 平均质量: 335.3981
• 单一同位素质量: 335.1845063
• SMILES: C12(OCCN(C1)Cc1cc(OCC(=O)N)ccc1)CNCCOC2
• Canonical SMILES: NC(=O)COc1cccc(c1)CN1CCOC2(C1)CNCCOC2
• InChI: InChI=1S/C17H25N3O4/c18-16(21)10-23-15-3-1-2-14(8-15)9-20-5-7-24-17(12-20)11-19-4-6-22-13-17/h1-3,8,19H,4-7,9-13H2,(H2,18,21)
• InChIKey: DGLHWPMWCGBUDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{1,8-dioxa-4,11-diazaspiro[5.6]dodecan-4-ylmethyl}phenoxy)acetamide
• IUPAC传统名: 2-(3-{1,8-dioxa-4,11-diazaspiro[5.6]dodecan-4-ylmethyl}phenoxy)acetamide
• 别名: 2-[3-(1,8-dioxa-4,11-diazaspiro[5.6]dodec-4-ylmethyl)phenoxy]acetamide

理论计算性质

JChem

• Acid pKa: 15.523644
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.8844066
• LogD (pH = 7.4): -2.1284416
• Log P: -0.38985652
• 摩尔折射率: 89.4039 cm^3
• 极化性: 35.466 Å^3
• 极化表面积: 86.05 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: 6
• 质子供体: 2
• Log P: 0.3
• LOG S: -3.21
• 极化表面积: 86.05 Å^2
• 可自由旋转的化学键: 5