1-{7-[(2-fluoro-5-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-2-[methyl(pyridin-3-ylmethyl)amino]ethan-1-one

• ChemBase编号: 486291
• 分子式: C25H33FN4O2
• 平均质量: 440.5535232
• 单一同位素质量: 440.25875454
• SMILES: N1(C(=O)CN(Cc2cnccc2)C)CC2(CN(Cc3c(ccc(c3)OC)F)CCC2)CC1
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC2(C1)CCN(C2)C(=O)CN(Cc1cccnc1)C)F
• InChI: InChI=1S/C25H33FN4O2/c1-28(15-20-5-3-10-27-14-20)17-24(31)30-12-9-25(19-30)8-4-11-29(18-25)16-21-13-22(32-2)6-7-23(21)26/h3,5-7,10,13-14H,4,8-9,11-12,15-19H2,1-2H3
• InChIKey: XMALHBSQSRDNKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{7-[(2-fluoro-5-methoxyphenyl)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-fluoro-5-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-2-[methyl(pyridin-3-ylmethyl)amino]ethanone
• 别名: 2-[7-(2-fluoro-5-methoxybenzyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.3802451
• LogD (pH = 7.4): 1.5016886
• Log P: 2.072649
• 摩尔折射率: 124.2178 cm^3
• 极化性: 47.931725 Å^3
• 极化表面积: 48.91 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: 3.03
• LOG S: -1.24
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 6