1-{7-[(3,4-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-2-[methyl(pyridin-3-ylmethyl)amino]ethan-1-one

• ChemBase编号: 601590
• 分子式: C24H30F2N4O
• 平均质量: 428.5180064
• 单一同位素质量: 428.23876804
• SMILES: N1(C(=O)CN(Cc2cnccc2)C)CC2(CN(Cc3cc(c(cc3)F)F)CCC2)CC1
• Canonical SMILES: CN(CC(=O)N1CCC2(C1)CCCN(C2)Cc1ccc(c(c1)F)F)Cc1cccnc1
• InChI: InChI=1S/C24H30F2N4O/c1-28(14-20-4-2-9-27-13-20)16-23(31)30-11-8-24(18-30)7-3-10-29(17-24)15-19-5-6-21(25)22(26)12-19/h2,4-6,9,12-13H,3,7-8,10-11,14-18H2,1H3
• InChIKey: MTYCKSPNIOZDNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{7-[(3,4-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-2-[methyl(pyridin-3-ylmethyl)amino]ethan-1-one
• IUPAC传统名: 1-{7-[(3,4-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-2-[methyl(pyridin-3-ylmethyl)amino]ethanone
• 别名: 2-[7-(3,4-difluorobenzyl)-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): -0.9583057
• LogD (pH = 7.4): 1.883899
• Log P: 2.3730223
• 摩尔折射率: 117.971 cm^3
• 极化性: 45.080166 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: 3.04
• LOG S: -1.89
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 6