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

• ChemBase编号: 403231
• 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(Cc1[nH]c3c(c1)cccc3)CC2)CCOC)C1Cc2c(C1)cccc2
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cc2c([nH]1)cccc2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C28H32N4O3/c1-35-15-14-31-27(34)32(24-17-20-6-2-3-7-21(20)18-24)26(33)28(31)10-12-30(13-11-28)19-23-16-22-8-4-5-9-25(22)29-23/h2-9,16,24,29H,10-15,17-19H2,1H3
• InChIKey: WAIWRHQXHIGHPI-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-2-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-2-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-2-ylmethyl)-1-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.660733
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.25336254
• LogD (pH = 7.4): 2.0162563
• Log P: 3.0611355
• 摩尔折射率: 135.2979 cm^3
• 极化性: 53.355885 Å^3
• 极化表面积: 68.88 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 2.98
• LOG S: -5.8
• 极化表面积: 68.88 Å^2