8-(1H-indol-2-ylmethyl)-3-(2-methoxyethyl)-1-[2-(4-methoxyphenyl)ethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 628342
• 分子式: C28H34N4O4
• 平均质量: 490.59396
• 单一同位素质量: 490.25800559
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1[nH]c3c(c1)cccc3)CC2)CCc1ccc(cc1)OC)CCOC
• Canonical SMILES: COCCN1C(=O)N(C2(C1=O)CCN(CC2)Cc1cc2c([nH]1)cccc2)CCc1ccc(cc1)OC
• InChI: InChI=1S/C28H34N4O4/c1-35-18-17-31-26(33)28(32(27(31)34)14-11-21-7-9-24(36-2)10-8-21)12-15-30(16-13-28)20-23-19-22-5-3-4-6-25(22)29-23/h3-10,19,29H,11-18,20H2,1-2H3
• InChIKey: LLWBQGPKRONUGG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.660733
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.0039651524
• LogD (pH = 7.4): 1.7589287
• Log P: 2.8038087
• 摩尔折射率: 138.7813 cm^3
• 极化性: 54.756927 Å^3
• 极化表面积: 78.11 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.11
• LOG S: -5.43
• 极化表面积: 78.11 Å^2
• 可自由旋转的化学键: 7