{9-[(3-fluorophenyl)methyl]-3-(1H-imidazol-4-ylmethyl)-3,9-diazaspiro[5.5]undecan-1-yl}methanol

• ChemBase编号: 557065
• 分子式: C21H29FN4O
• 平均质量: 372.4795632
• 单一同位素质量: 372.23253979
• SMILES: n1c(c[nH]c1)CN1CC(C2(CC1)CCN(Cc1cc(F)ccc1)CC2)CO
• Canonical SMILES: OCC1CN(CCC21CCN(CC2)Cc1cccc(c1)F)Cc1c[nH]cn1
• InChI: InChI=1S/C21H29FN4O/c22-19-3-1-2-17(10-19)12-25-7-4-21(5-8-25)6-9-26(13-18(21)15-27)14-20-11-23-16-24-20/h1-3,10-11,16,18,27H,4-9,12-15H2,(H,23,24)
• InChIKey: FOAYRJTVPQFUGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {9-[(3-fluorophenyl)methyl]-3-(1H-imidazol-4-ylmethyl)-3,9-diazaspiro[5.5]undecan-1-yl}methanol
• IUPAC传统名: {9-[(3-fluorophenyl)methyl]-3-(1H-imidazol-4-ylmethyl)-3,9-diazaspiro[5.5]undecan-1-yl}methanol
• 别名: [9-(3-fluorobenzyl)-3-(1H-imidazol-4-ylmethyl)-3,9-diazaspiro[5.5]undec-1-yl]methanol

理论计算性质

JChem

• Acid pKa: 12.9073105
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.7838054
• LogD (pH = 7.4): -0.43023345
• Log P: 1.3952065
• 摩尔折射率: 105.8544 cm^3
• 极化性: 40.696583 Å^3
• 极化表面积: 55.39 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: 4
• 质子供体: 2
• Log P: 0.66
• LOG S: -1.47
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 5