7-(cyclopropylmethyl)-2-[2-(4-fluorophenoxy)ethyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 830624
• 分子式: C20H27FN2O2
• 平均质量: 346.4389832
• 单一同位素质量: 346.20565633
• SMILES: C12(C(=O)N(CC3CC3)CCC2)CN(CC1)CCOc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)OCCN1CCC2(C1)CCCN(C2=O)CC1CC1
• InChI: InChI=1S/C20H27FN2O2/c21-17-4-6-18(7-5-17)25-13-12-22-11-9-20(15-22)8-1-10-23(19(20)24)14-16-2-3-16/h4-7,16H,1-3,8-15H2
• InChIKey: OLOQOBVWJCBDGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-2-[2-(4-fluorophenoxy)ethyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclopropylmethyl)-2-[2-(4-fluorophenoxy)ethyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclopropylmethyl)-2-[2-(4-fluorophenoxy)ethyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.6257257
• LogD (pH = 7.4): 0.7835176
• Log P: 2.7094073
• 摩尔折射率: 95.3116 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.23
• LOG S: -4.49
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6