7-[(2-fluoro-5-methoxyphenyl)methyl]-2-[3-(1H-pyrazol-1-yl)propyl]-2,7-diazaspiro[4.5]decane

• ChemBase编号: 668783
• 分子式: C22H31FN4O
• 平均质量: 386.5061432
• 单一同位素质量: 386.24818985
• SMILES: c1(CN2CC3(CN(CC3)CCCn3nccc3)CCC2)c(ccc(c1)OC)F
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC2(C1)CCN(C2)CCCn1cccn1)F
• InChI: InChI=1S/C22H31FN4O/c1-28-20-5-6-21(23)19(15-20)16-26-10-2-7-22(18-26)8-14-25(17-22)11-4-13-27-12-3-9-24-27/h3,5-6,9,12,15H,2,4,7-8,10-11,13-14,16-18H2,1H3
• InChIKey: HMCIODWEOCNLQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2-fluoro-5-methoxyphenyl)methyl]-2-[3-(1H-pyrazol-1-yl)propyl]-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-[(2-fluoro-5-methoxyphenyl)methyl]-2-[3-(pyrazol-1-yl)propyl]-2,7-diazaspiro[4.5]decane
• 别名: 7-(2-fluoro-5-methoxybenzyl)-2-[3-(1H-pyrazol-1-yl)propyl]-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.8415661
• LogD (pH = 7.4): 0.09570428
• Log P: 2.7369962
• 摩尔折射率: 121.9197 cm^3
• 极化性: 42.508816 Å^3
• 极化表面积: 33.53 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: 5
• 质子供体: 0
• Log P: 3.59
• LOG S: -2.68
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 6