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

• ChemBase编号: 367938
• 分子式: C28H29ClN4O2
• 平均质量: 489.00846
• 单一同位素质量: 488.19790387
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(Cl)cc1)CCc1ccccc1)Cc1cnccc1
• Canonical SMILES: Clc1ccc(cc1)CN1CCC2(CC1)N(CCc1ccccc1)C(=O)N(C2=O)Cc1cccnc1
• InChI: InChI=1S/C28H29ClN4O2/c29-25-10-8-23(9-11-25)20-31-17-13-28(14-18-31)26(34)32(21-24-7-4-15-30-19-24)27(35)33(28)16-12-22-5-2-1-3-6-22/h1-11,15,19H,12-14,16-18,20-21H2
• InChIKey: OTQNEAJJGIKSCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(4-chlorophenyl)methyl]-1-(2-phenylethyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(4-chlorophenyl)methyl]-1-(2-phenylethyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(4-chlorobenzyl)-1-(2-phenylethyl)-3-(3-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): 1.5677593
• LogD (pH = 7.4): 3.4019291
• Log P: 4.100538
• 摩尔折射率: 137.5711 cm^3
• 极化性: 53.215687 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: 3.91
• LOG S: -5.33
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 7