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

• ChemBase编号: 641094
• 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(Cc1c(cc(cc1)F)F)CC2)CCc1ccncc1
• Canonical SMILES: Fc1ccc(c(c1)F)CN1CCC2(CC1)CCC(=O)N(C2)CCc1ccncc1
• InChI: InChI=1S/C23H27F2N3O/c24-20-2-1-19(21(25)15-20)16-27-13-8-23(9-14-27)7-3-22(29)28(17-23)12-6-18-4-10-26-11-5-18/h1-2,4-5,10-11,15H,3,6-9,12-14,16-17H2
• InChIKey: BUHOQPLCXBNOTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(2,4-difluorophenyl)methyl]-2-[2-(pyridin-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(2,4-difluorophenyl)methyl]-2-[2-(pyridin-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(2,4-difluorobenzyl)-2-(2-pyridin-4-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): 0.64896667
• LogD (pH = 7.4): 2.447685
• Log P: 2.8800516
• 摩尔折射率: 109.4063 cm^3
• 极化性: 41.71826 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: 2.79
• LOG S: -3.19
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5