N-[2-(4-{6-oxo-2,7-diazaspiro[4.5]decane-2-carbonyl}phenoxy)ethyl]acetamide

• ChemBase编号: 712536
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: N1(C(=O)c2ccc(cc2)OCCNC(=O)C)CC2(C(=O)NCCC2)CC1
• Canonical SMILES: CC(=O)NCCOc1ccc(cc1)C(=O)N1CCC2(C1)CCCNC2=O
• InChI: InChI=1S/C19H25N3O4/c1-14(23)20-10-12-26-16-5-3-15(4-6-16)17(24)22-11-8-19(13-22)7-2-9-21-18(19)25/h3-6H,2,7-13H2,1H3,(H,20,23)(H,21,25)
• InChIKey: ZEOADNTZKFHVAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-{6-oxo-2,7-diazaspiro[4.5]decane-2-carbonyl}phenoxy)ethyl]acetamide
• IUPAC传统名: N-[2-(4-{6-oxo-2,7-diazaspiro[4.5]decane-2-carbonyl}phenoxy)ethyl]acetamide
• 别名: N-(2-{4-[(6-oxo-2,7-diazaspiro[4.5]dec-2-yl)carbonyl]phenoxy}ethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.890919
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.13633755
• LogD (pH = 7.4): -0.13633738
• Log P: -0.13633725
• 摩尔折射率: 96.5028 cm^3
• 极化性: 36.941025 Å^3
• 极化表面积: 87.74 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: 4
• 质子供体: 2
• Log P: -1.29
• LOG S: -2.03
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 5