1-{7-[(2-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-2-[methyl(pyridin-3-ylmethyl)amino]ethan-1-one

• ChemBase编号: 547416
• 分子式: C24H31FN4O
• 平均质量: 410.5275432
• 单一同位素质量: 410.24818985
• SMILES: N1(C(=O)CN(Cc2cnccc2)C)CC2(CN(Cc3c(F)cccc3)CCC2)CC1
• Canonical SMILES: CN(CC(=O)N1CCC2(C1)CCCN(C2)Cc1ccccc1F)Cc1cccnc1
• InChI: InChI=1S/C24H31FN4O/c1-27(15-20-6-4-11-26-14-20)17-23(30)29-13-10-24(19-29)9-5-12-28(18-24)16-21-7-2-3-8-22(21)25/h2-4,6-8,11,14H,5,9-10,12-13,15-19H2,1H3
• InChIKey: NBNIBFXGBMDNML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{7-[(2-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-2-[methyl(pyridin-3-ylmethyl)amino]ethan-1-one
• IUPAC传统名: 1-{7-[(2-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-2-[methyl(pyridin-3-ylmethyl)amino]ethanone
• 别名: 2-[7-(2-fluorobenzyl)-2,7-diazaspiro[4.5]dec-2-yl]-N-methyl-2-oxo-N-(3-pyridinylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5416011
• LogD (pH = 7.4): 1.3997526
• Log P: 2.2303205
• 摩尔折射率: 117.7546 cm^3
• 极化性: 45.410976 Å^3
• 极化表面积: 39.68 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: 4
• 质子供体: 0
• Log P: 2.97
• LOG S: -1.43
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 6