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

• ChemBase编号: 415684
• 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)CC)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc2c(c1)Cc1c2cccc1)CC
• InChI: InChI=1S/C31H33N3O3/c1-3-34-30(36)33(21-22-7-6-9-26(18-22)37-2)29(35)31(34)13-15-32(16-14-31)20-23-11-12-28-25(17-23)19-24-8-4-5-10-27(24)28/h4-12,17-18H,3,13-16,19-21H2,1-2H3
• InChIKey: FSUIZXKBUWAKIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-8-(9H-fluoren-2-ylmethyl)-3-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-ethyl-8-(9H-fluoren-2-ylmethyl)-3-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-ethyl-8-(9H-fluoren-2-ylmethyl)-3-(3-methoxybenzyl)-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): 1.5122895
• LogD (pH = 7.4): 3.145014
• Log P: 4.665941
• 摩尔折射率: 145.5828 cm^3
• 极化性: 57.18033 Å^3
• 极化表面积: 53.09 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: 4.98
• LOG S: -5.93
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4