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

• ChemBase编号: 563198
• 分子式: C28H29FN4O2
• 平均质量: 472.5538632
• 单一同位素质量: 472.22745441
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(F)cc1)CCc1ccccc1)Cc1ncccc1
• Canonical SMILES: Fc1ccc(cc1)CN1CCC2(CC1)N(CCc1ccccc1)C(=O)N(C2=O)Cc1ccccn1
• InChI: InChI=1S/C28H29FN4O2/c29-24-11-9-23(10-12-24)20-31-18-14-28(15-19-31)26(34)32(21-25-8-4-5-16-30-25)27(35)33(28)17-13-22-6-2-1-3-7-22/h1-12,16H,13-15,17-21H2
• InChIKey: XOTQDDMJDNDUDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(4-fluorophenyl)methyl]-1-(2-phenylethyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(4-fluorophenyl)methyl]-1-(2-phenylethyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(4-fluorobenzyl)-1-(2-phenylethyl)-3-(2-pyridinylmethyl)-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): 1.0981548
• LogD (pH = 7.4): 2.8887823
• Log P: 3.720667
• 摩尔折射率: 132.4605 cm^3
• 极化性: 51.007145 Å^3
• 极化表面积: 56.75 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: 4
• 质子供体: 0
• Log P: 3.34
• LOG S: -5.32
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 7