1-benzyl-8-[(2-chloro-6-fluorophenyl)methyl]-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 378232
• 分子式: C27H26ClFN4O2
• 平均质量: 492.9723432
• 单一同位素质量: 492.17283199
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(F)cccc1Cl)CC2)Cc1ccccc1)Cc1ncccc1
• Canonical SMILES: O=C1N(Cc2ccccn2)C(=O)C2(N1Cc1ccccc1)CCN(CC2)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C27H26ClFN4O2/c28-23-10-6-11-24(29)22(23)19-31-15-12-27(13-16-31)25(34)32(18-21-9-4-5-14-30-21)26(35)33(27)17-20-7-2-1-3-8-20/h1-11,14H,12-13,15-19H2
• InChIKey: ZSVMKPUCMVFDKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-8-[(2-chloro-6-fluorophenyl)methyl]-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-benzyl-8-[(2-chloro-6-fluorophenyl)methyl]-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-benzyl-8-(2-chloro-6-fluorobenzyl)-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): 2.2037308
• LogD (pH = 7.4): 3.7741728
• Log P: 4.0360503
• 摩尔折射率: 132.5103 cm^3
• 极化性: 51.05614 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.62
• LOG S: -5.11
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 6