8-[(2,3-difluorophenyl)methyl]-1-(2-methoxyethyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 365280
• 分子式: C23H26F2N4O3
• 平均质量: 444.4743464
• 单一同位素质量: 444.19729715
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(c(F)ccc1)F)CC2)CCOC)Cc1cnccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cccc(c1F)F)Cc1cccnc1
• InChI: InChI=1S/C23H26F2N4O3/c1-32-13-12-29-22(31)28(15-17-4-3-9-26-14-17)21(30)23(29)7-10-27(11-8-23)16-18-5-2-6-19(24)20(18)25/h2-6,9,14H,7-8,10-13,15-16H2,1H3
• InChIKey: AFHTXLBCXNJWPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2,3-difluorophenyl)methyl]-1-(2-methoxyethyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(2,3-difluorophenyl)methyl]-1-(2-methoxyethyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(2,3-difluorobenzyl)-1-(2-methoxyethyl)-3-(3-pyridinylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.26767343
• LogD (pH = 7.4): 1.4077733
• Log P: 1.7217871
• 摩尔折射率: 114.875 cm^3
• 极化性: 43.707634 Å^3
• 极化表面积: 65.98 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: 1.54
• LOG S: -2.66
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 6