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

• ChemBase编号: 490901
• 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)Cc1ccncc1)CCOC)C1Cc2c(C1)cccc2
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccncc1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C25H30N4O3/c1-32-15-14-28-24(31)29(22-16-20-4-2-3-5-21(20)17-22)23(30)25(28)8-12-27(13-9-25)18-19-6-10-26-11-7-19/h2-7,10-11,22H,8-9,12-18H2,1H3
• InChIKey: HANDKTSXAAOWLV-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-4-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-4-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-(4-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): -0.8835214
• LogD (pH = 7.4): 0.8914542
• Log P: 1.8247
• 摩尔折射率: 122.177 cm^3
• 极化性: 47.250797 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: -3.35
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 5