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

• ChemBase编号: 363232
• 分子式: C27H27ClN4O2
• 平均质量: 474.98188
• 单一同位素质量: 474.1822538
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(Cl)cc1)Cc1ccccc1)Cc1ncccc1
• Canonical SMILES: Clc1ccc(cc1)CN1CCC2(CC1)N(Cc1ccccc1)C(=O)N(C2=O)Cc1ccccn1
• InChI: InChI=1S/C27H27ClN4O2/c28-23-11-9-22(10-12-23)18-30-16-13-27(14-17-30)25(33)31(20-24-8-4-5-15-29-24)26(34)32(27)19-21-6-2-1-3-7-21/h1-12,15H,13-14,16-20H2
• InChIKey: NNFFDPPYERUBQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-8-[(4-chlorophenyl)methyl]-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-benzyl-8-[(4-chlorophenyl)methyl]-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-benzyl-8-(4-chlorobenzyl)-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): 1.4021858
• LogD (pH = 7.4): 3.1839833
• Log P: 3.8933485
• 摩尔折射率: 132.2939 cm^3
• 极化性: 51.373165 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: 3.48
• LOG S: -5.12
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 6