2-cyclopropyl-8-[2-(4-fluorophenoxy)ethyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 630502
• 分子式: C20H27FN2O2
• 平均质量: 346.4389832
• 单一同位素质量: 346.20565633
• SMILES: N1(C(=O)CCC2(C1)CN(CCOc1ccc(F)cc1)CCC2)C1CC1
• Canonical SMILES: Fc1ccc(cc1)OCCN1CCCC2(C1)CCC(=O)N(C2)C1CC1
• InChI: InChI=1S/C20H27FN2O2/c21-16-2-6-18(7-3-16)25-13-12-22-11-1-9-20(14-22)10-8-19(24)23(15-20)17-4-5-17/h2-3,6-7,17H,1,4-5,8-15H2
• InChIKey: BALSVRWUAXWMRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-8-[2-(4-fluorophenoxy)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopropyl-8-[2-(4-fluorophenoxy)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopropyl-8-[2-(4-fluorophenoxy)ethyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.42467606
• LogD (pH = 7.4): 1.319264
• Log P: 2.4829364
• 摩尔折射率: 94.976 cm^3
• 极化性: 36.997814 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 2.96
• LOG S: -4.25
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5