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

• ChemBase编号: 324558
• 分子式: C26H26ClN3O2
• 平均质量: 447.95654
• 单一同位素质量: 447.17135477
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(Cl)cccc1)CC2)C)Cc1cc2c(cc1)cccc2
• Canonical SMILES: O=C1N(Cc2ccc3c(c2)cccc3)C(=O)C2(N1C)CCN(CC2)Cc1ccccc1Cl
• InChI: InChI=1S/C26H26ClN3O2/c1-28-25(32)30(17-19-10-11-20-6-2-3-7-21(20)16-19)24(31)26(28)12-14-29(15-13-26)18-22-8-4-5-9-23(22)27/h2-11,16H,12-15,17-18H2,1H3
• InChIKey: RRJBXFAPDDMBQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2-chlorophenyl)methyl]-1-methyl-3-(naphthalen-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(2-chlorophenyl)methyl]-1-methyl-3-(naphthalen-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(2-chlorobenzyl)-1-methyl-3-(2-naphthylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.801451
• LogD (pH = 7.4): 3.5683675
• Log P: 4.294553
• 摩尔折射率: 126.8106 cm^3
• 极化性: 50.192127 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.48
• LOG S: -5.29
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4