3-(2,3-dihydro-1H-inden-2-yl)-8-(1H-indol-3-ylmethyl)-1-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 852925
• 分子式: C28H32N4O3
• 平均质量: 472.57868
• 单一同位素质量: 472.2474409
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c[nH]c3c1cccc3)CC2)CCOC)C1Cc2c(C1)cccc2
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1c[nH]c2c1cccc2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C28H32N4O3/c1-35-15-14-31-27(34)32(23-16-20-6-2-3-7-21(20)17-23)26(33)28(31)10-12-30(13-11-28)19-22-18-29-25-9-5-4-8-24(22)25/h2-9,18,23,29H,10-17,19H2,1H3
• InChIKey: QSQGPEPIPHTRIS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.973127
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.13194807
• LogD (pH = 7.4): 1.380229
• Log P: 3.1411345
• 摩尔折射率: 135.4204 cm^3
• 极化性: 53.355713 Å^3
• 极化表面积: 68.88 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: 1
• Log P: 2.98
• LOG S: -5.09
• 极化表面积: 68.88 Å^2
• 可自由旋转的化学键: 5