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

• ChemBase编号: 833675
• 分子式: C25H30N4O3
• 平均质量: 434.5307
• 单一同位素质量: 434.23179084
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ncccc1)CCOC)C1Cc2c(C1)cccc2
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccccn1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C25H30N4O3/c1-32-15-14-28-24(31)29(22-16-19-6-2-3-7-20(19)17-22)23(30)25(28)9-12-27(13-10-25)18-21-8-4-5-11-26-21/h2-8,11,22H,9-10,12-18H2,1H3
• InChIKey: SITWDDHEDYDYRY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.016735913
• LogD (pH = 7.4): 1.5901123
• Log P: 1.9061719
• 摩尔折射率: 121.6548 cm^3
• 极化性: 47.251884 Å^3
• 极化表面积: 65.98 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: 5
• 质子供体: 0
• Log P: 1.5
• LOG S: -3.82
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 5