2-cyclopropyl-9-[2-(3-ethoxyphenoxy)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 385323
• 分子式: C22H32N2O3
• 平均质量: 372.50108
• 单一同位素质量: 372.24129289
• SMILES: N1(C(=O)CCC2(C1)CCN(CC2)CCOc1cc(OCC)ccc1)C1CC1
• Canonical SMILES: CCOc1cccc(c1)OCCN1CCC2(CC1)CCC(=O)N(C2)C1CC1
• InChI: InChI=1S/C22H32N2O3/c1-2-26-19-4-3-5-20(16-19)27-15-14-23-12-10-22(11-13-23)9-8-21(25)24(17-22)18-6-7-18/h3-5,16,18H,2,6-15,17H2,1H3
• InChIKey: LVYLZPPRKHZLPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-9-[2-(3-ethoxyphenoxy)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopropyl-9-[2-(3-ethoxyphenoxy)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopropyl-9-[2-(3-ethoxyphenoxy)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.66167694
• LogD (pH = 7.4): 1.0349506
• Log P: 2.3834636
• 摩尔折射率: 106.1254 cm^3
• 极化性: 41.69406 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.03
• LOG S: -4.5
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7