2-(2-chloro-4-{3-oxa-9-azaspiro[5.5]undecan-9-ylmethyl}phenoxy)acetamide

• ChemBase编号: 752546
• 分子式: C18H25ClN2O3
• 平均质量: 352.8557
• 单一同位素质量: 352.15537035
• SMILES: N1(Cc2cc(c(OCC(=O)N)cc2)Cl)CCC2(CC1)CCOCC2
• Canonical SMILES: NC(=O)COc1ccc(cc1Cl)CN1CCC2(CC1)CCOCC2
• InChI: InChI=1S/C18H25ClN2O3/c19-15-11-14(1-2-16(15)24-13-17(20)22)12-21-7-3-18(4-8-21)5-9-23-10-6-18/h1-2,11H,3-10,12-13H2,(H2,20,22)
• InChIKey: PCINFOHTGSXWCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chloro-4-{3-oxa-9-azaspiro[5.5]undecan-9-ylmethyl}phenoxy)acetamide
• IUPAC传统名: 2-(2-chloro-4-{3-oxa-9-azaspiro[5.5]undecan-9-ylmethyl}phenoxy)acetamide
• 别名: 2-[2-chloro-4-(3-oxa-9-azaspiro[5.5]undec-9-ylmethyl)phenoxy]acetamide

理论计算性质

JChem

• Acid pKa: 14.392446
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2518258
• LogD (pH = 7.4): 0.49423245
• Log P: 1.6469727
• 摩尔折射率: 94.4905 cm^3
• 极化性: 36.974033 Å^3
• 极化表面积: 64.79 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: 1
• Log P: 1.42
• LOG S: -2.99
• 极化表面积: 64.79 Å^2
• 可自由旋转的化学键: 5