8-[(4-fluoro-3-methoxyphenyl)methyl]-1-(2-methylpropyl)-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 321771
• 分子式: C27H35FN4O3
• 平均质量: 482.5902032
• 单一同位素质量: 482.26931922
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc(c(cc1)F)OC)CC(C)C)CCCc1cnccc1
• Canonical SMILES: COc1cc(ccc1F)CN1CCC2(CC1)N(CC(C)C)C(=O)N(C2=O)CCCc1cccnc1
• InChI: InChI=1S/C27H35FN4O3/c1-20(2)18-32-26(34)31(13-5-7-21-6-4-12-29-17-21)25(33)27(32)10-14-30(15-11-27)19-22-8-9-23(28)24(16-22)35-3/h4,6,8-9,12,16-17,20H,5,7,10-11,13-15,18-19H2,1-3H3
• InChIKey: YKIMIQRSBYAKPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(4-fluoro-3-methoxyphenyl)methyl]-1-(2-methylpropyl)-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(4-fluoro-3-methoxyphenyl)methyl]-1-(2-methylpropyl)-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(4-fluoro-3-methoxybenzyl)-1-isobutyl-3-[3-(3-pyridinyl)propyl]-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): 0.9675869
• LogD (pH = 7.4): 2.811415
• Log P: 3.4459224
• 摩尔折射率: 133.1785 cm^3
• 极化性: 51.315273 Å^3
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.27
• LOG S: -4.67
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 7