1-(2-phenylethyl)-3-(pyridin-3-ylmethyl)-8-(4,4,4-trifluorobutan-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 373450
• 分子式: C25H29F3N4O2
• 平均质量: 474.5185696
• 单一同位素质量: 474.22426085
• SMILES: N1(C(=O)N(C2(C1=O)CCN(C(CC(F)(F)F)C)CC2)CCc1ccccc1)Cc1cnccc1
• Canonical SMILES: CC(N1CCC2(CC1)N(CCc1ccccc1)C(=O)N(C2=O)Cc1cccnc1)CC(F)(F)F
• InChI: InChI=1S/C25H29F3N4O2/c1-19(16-25(26,27)28)30-14-10-24(11-15-30)22(33)31(18-21-8-5-12-29-17-21)23(34)32(24)13-9-20-6-3-2-4-7-20/h2-8,12,17,19H,9-11,13-16,18H2,1H3
• InChIKey: UUYZCIGRYSQCTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-phenylethyl)-3-(pyridin-3-ylmethyl)-8-(4,4,4-trifluorobutan-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(2-phenylethyl)-3-(pyridin-3-ylmethyl)-8-(4,4,4-trifluorobutan-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-(2-phenylethyl)-3-(3-pyridinylmethyl)-8-(3,3,3-trifluoro-1-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.27342498
• LogD (pH = 7.4): 2.1334088
• Log P: 3.160112
• 摩尔折射率: 122.4744 cm^3
• 极化性: 46.481712 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.18
• LOG S: -4.52
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 7