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

• ChemBase编号: 608591
• 分子式: C30H32N4O3
• 平均质量: 496.60008
• 单一同位素质量: 496.2474409
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc2c(c3c(C2)cccc3)cc1)CCOC)Cc1cnccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc2c(c1)Cc1c2cccc1)Cc1cccnc1
• InChI: InChI=1S/C30H32N4O3/c1-37-16-15-34-29(36)33(21-23-5-4-12-31-19-23)28(35)30(34)10-13-32(14-11-30)20-22-8-9-27-25(17-22)18-24-6-2-3-7-26(24)27/h2-9,12,17,19H,10-11,13-16,18,20-21H2,1H3
• InChIKey: TUWUTXKGERNUOV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 143.2576 cm^3
• 极化性: 56.280487 Å^3
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 17.709312
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.023226649
• LogD (pH = 7.4): 1.6802293
• Log P: 3.2021568

Provided by Chembridge

• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 0
• Log P: 3.26
• LOG S: -4.65