9-[(3,4-difluorophenyl)methyl]-2-[2-(pyridin-2-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 448430
• 分子式: C23H27F2N3O
• 平均质量: 399.4767864
• 单一同位素质量: 399.21221894
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1cc(c(cc1)F)F)CC2)CCc1ncccc1
• Canonical SMILES: O=C1CCC2(CN1CCc1ccccn1)CCN(CC2)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C23H27F2N3O/c24-20-5-4-18(15-21(20)25)16-27-13-9-23(10-14-27)8-6-22(29)28(17-23)12-7-19-3-1-2-11-26-19/h1-5,11,15H,6-10,12-14,16-17H2
• InChIKey: FFHYEHQEQKENBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(3,4-difluorophenyl)methyl]-2-[2-(pyridin-2-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(3,4-difluorophenyl)methyl]-2-[2-(pyridin-2-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(3,4-difluorobenzyl)-2-(2-pyridin-2-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.59115916
• LogD (pH = 7.4): 2.36481
• Log P: 2.9098752
• 摩尔折射率: 108.8285 cm^3
• 极化性: 41.716896 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 2.66
• LOG S: -3.08
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5