8-(9H-fluoren-2-ylmethyl)-1-methyl-3-(propan-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 336158
• 分子式: C25H29N3O2
• 平均质量: 403.51666
• 单一同位素质量: 403.22597718
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc2c(c3c(C2)cccc3)cc1)C)C(C)C
• Canonical SMILES: CC(N1C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc2c(c1)Cc1c2cccc1)C)C
• InChI: InChI=1S/C25H29N3O2/c1-17(2)28-23(29)25(26(3)24(28)30)10-12-27(13-11-25)16-18-8-9-22-20(14-18)15-19-6-4-5-7-21(19)22/h4-9,14,17H,10-13,15-16H2,1-3H3
• InChIKey: LHFIESINGNGTTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(9H-fluoren-2-ylmethyl)-1-methyl-3-(propan-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(9H-fluoren-2-ylmethyl)-3-isopropyl-1-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(9H-fluoren-2-ylmethyl)-3-isopropyl-1-methyl-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: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.33980605
• LogD (pH = 7.4): 1.9551105
• Log P: 3.5157146
• 摩尔折射率: 118.9258 cm^3
• 极化性: 46.90986 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.6
• LOG S: -5.0
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 2