1-benzyl-8-(9H-fluoren-2-ylmethyl)-3-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 851329
• 分子式: C31H33N3O3
• 平均质量: 495.61202
• 单一同位素质量: 495.25219193
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc2c(c3c(C2)cccc3)cc1)Cc1ccccc1)CCOC
• Canonical SMILES: COCCN1C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc2c(c1)Cc1c2cccc1)Cc1ccccc1
• InChI: InChI=1S/C31H33N3O3/c1-37-18-17-33-29(35)31(34(30(33)36)22-23-7-3-2-4-8-23)13-15-32(16-14-31)21-24-11-12-28-26(19-24)20-25-9-5-6-10-27(25)28/h2-12,19H,13-18,20-22H2,1H3
• InChIKey: KMBRNQSSBUPYOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-8-(9H-fluoren-2-ylmethyl)-3-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-benzyl-8-(9H-fluoren-2-ylmethyl)-3-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-benzyl-8-(9H-fluoren-2-ylmethyl)-3-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• Acid pKa: 17.709312
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2578602
• LogD (pH = 7.4): 2.8842847
• Log P: 4.4198294
• 摩尔折射率: 145.4145 cm^3
• 极化性: 57.197807 Å^3
• 极化表面积: 53.09 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: 4.75
• LOG S: -5.47
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6