2-[3-({5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}methyl)phenoxy]acetamide

• ChemBase编号: 654917
• 分子式: C18H26N2O4
• 平均质量: 334.41004
• 单一同位素质量: 334.18925732
• SMILES: C12(CCN(Cc3cc(OCC(=O)N)ccc3)CC1)OCCCC2O
• Canonical SMILES: NC(=O)COc1cccc(c1)CN1CCC2(CC1)OCCCC2O
• InChI: InChI=1S/C18H26N2O4/c19-17(22)13-23-15-4-1-3-14(11-15)12-20-8-6-18(7-9-20)16(21)5-2-10-24-18/h1,3-4,11,16,21H,2,5-10,12-13H2,(H2,19,22)
• InChIKey: MPJCCCMOWVATLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-({5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}methyl)phenoxy]acetamide
• IUPAC传统名: 2-[3-({5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}methyl)phenoxy]acetamide
• 别名: 2-{3-[(5-hydroxy-1-oxa-9-azaspiro[5.5]undec-9-yl)methyl]phenoxy}acetamide

理论计算性质

JChem

• Acid pKa: 13.973863
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.6680899
• LogD (pH = 7.4): -0.89929307
• Log P: 0.08842935
• 摩尔折射率: 90.8393 cm^3
• 极化性: 35.70254 Å^3
• 极化表面积: 85.02 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: 5
• 质子供体: 2
• Log P: 1.96
• LOG S: -3.31
• 极化表面积: 85.02 Å^2
• 可自由旋转的化学键: 5