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

• ChemBase编号: 546695
• 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(Cc1c(F)cccc1)CC2)CCc1ccccc1)Cc1ncccc1
• Canonical SMILES: Fc1ccccc1CN1CCC2(CC1)N(CCc1ccccc1)C(=O)N(C2=O)Cc1ccccn1
• InChI: InChI=1S/C28H29FN4O2/c29-25-12-5-4-10-23(25)20-31-18-14-28(15-19-31)26(34)32(21-24-11-6-7-16-30-24)27(35)33(28)17-13-22-8-2-1-3-9-22/h1-12,16H,13-15,17-21H2
• InChIKey: AQNLVHRKBSJEIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2-fluorophenyl)methyl]-1-(2-phenylethyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(2-fluorophenyl)methyl]-1-(2-phenylethyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(2-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): 1.2541753
• LogD (pH = 7.4): 3.0330527
• Log P: 3.720667
• 摩尔折射率: 132.4605 cm^3
• 极化性: 51.006996 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: -5.28
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 7