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

• ChemBase编号: 640046
• 分子式: C31H34N4O2
• 平均质量: 494.62726
• 单一同位素质量: 494.26817635
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc2c(c3c(C2)cccc3)cc1)CC(C)C)Cc1ncccc1
• Canonical SMILES: CC(CN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc2c(c1)Cc1c2cccc1)Cc1ccccn1)C
• InChI: InChI=1S/C31H34N4O2/c1-22(2)19-35-30(37)34(21-26-8-5-6-14-32-26)29(36)31(35)12-15-33(16-13-31)20-23-10-11-28-25(17-23)18-24-7-3-4-9-27(24)28/h3-11,14,17,22H,12-13,15-16,18-21H2,1-2H3
• InChIKey: PHFOMWWACSVJSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(9H-fluoren-2-ylmethyl)-1-(2-methylpropyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(9H-fluoren-2-ylmethyl)-1-(2-methylpropyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(9H-fluoren-2-ylmethyl)-1-isobutyl-3-(2-pyridinylmethyl)-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): 1.4041713
• LogD (pH = 7.4): 3.0537605
• Log P: 4.5749073
• 摩尔折射率: 145.4361 cm^3
• 极化性: 57.45465 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.49
• LOG S: -6.1
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 5