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

• ChemBase编号: 409090
• 分子式: C26H32N4O3
• 平均质量: 448.55728
• 单一同位素质量: 448.2474409
• SMILES: N1(C(=O)N(C2(C1=O)CCN(C1Cc3c(C1)cccc3)CC2)CCCOC)Cc1ncccc1
• Canonical SMILES: COCCCN1C(=O)N(C(=O)C21CCN(CC2)C1Cc2c(C1)cccc2)Cc1ccccn1
• InChI: InChI=1S/C26H32N4O3/c1-33-16-6-13-30-25(32)29(19-22-9-4-5-12-27-22)24(31)26(30)10-14-28(15-11-26)23-17-20-7-2-3-8-21(20)18-23/h2-5,7-9,12,23H,6,10-11,13-19H2,1H3
• InChIKey: IJCRIWUFKOYBAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2,3-dihydro-1H-inden-2-yl)-1-(3-methoxypropyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(2,3-dihydro-1H-inden-2-yl)-1-(3-methoxypropyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(2,3-dihydro-1H-inden-2-yl)-1-(3-methoxypropyl)-3-(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): -1.3905504
• LogD (pH = 7.4): 0.026363183
• Log P: 1.9661317
• 摩尔折射率: 126.5202 cm^3
• 极化性: 48.94015 Å^3
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.4
• LOG S: -4.11
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 6