7-[(2-fluoro-5-methoxyphenyl)methyl]-2-{[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}-2,7-diazaspiro[4.5]decane

• ChemBase编号: 351653
• 分子式: C26H31FN4O
• 平均质量: 434.5489432
• 单一同位素质量: 434.24818985
• SMILES: n1(c(CN2CC3(CN(Cc4c(ccc(c4)OC)F)CCC3)CC2)ccc1)c1cnccc1
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC2(C1)CCN(C2)Cc1cccn1c1cccnc1)F
• InChI: InChI=1S/C26H31FN4O/c1-32-24-7-8-25(27)21(15-24)17-29-12-4-9-26(19-29)10-14-30(20-26)18-23-6-3-13-31(23)22-5-2-11-28-16-22/h2-3,5-8,11,13,15-16H,4,9-10,12,14,17-20H2,1H3
• InChIKey: FISJENWVVLOQGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2-fluoro-5-methoxyphenyl)methyl]-2-{[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-[(2-fluoro-5-methoxyphenyl)methyl]-2-{[1-(pyridin-3-yl)pyrrol-2-yl]methyl}-2,7-diazaspiro[4.5]decane
• 别名: 7-(2-fluoro-5-methoxybenzyl)-2-{[1-(3-pyridinyl)-1H-pyrrol-2-yl]methyl}-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): -0.7014665
• LogD (pH = 7.4): 1.9629217
• Log P: 3.835776
• 摩尔折射率: 136.1475 cm^3
• 极化性: 49.186302 Å^3
• 极化表面积: 33.53 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: 5
• 质子供体: 0
• Log P: 4.75
• LOG S: -2.9
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 5