8-cyclopentyl-1-(2-methoxyethyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 317823
• 分子式: C21H30N4O3
• 平均质量: 386.4879
• 单一同位素质量: 386.23179084
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C1CCCC1)CCOC)Cc1cnccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)C1CCCC1)Cc1cccnc1
• InChI: InChI=1S/C21H30N4O3/c1-28-14-13-25-20(27)24(16-17-5-4-10-22-15-17)19(26)21(25)8-11-23(12-9-21)18-6-2-3-7-18/h4-5,10,15,18H,2-3,6-9,11-14,16H2,1H3
• InChIKey: BUJYYXPLHMYNJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-cyclopentyl-1-(2-methoxyethyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-cyclopentyl-1-(2-methoxyethyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-cyclopentyl-1-(2-methoxyethyl)-3-(3-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): -2.4112546
• LogD (pH = 7.4): -1.1269197
• Log P: 1.066612
• 摩尔折射率: 106.2428 cm^3
• 极化性: 41.355915 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: 0.75
• LOG S: -2.24
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 5