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

• ChemBase编号: 621824
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(CC)C)CCOC)Cc1cnccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)C(CC)C)Cc1cccnc1
• InChI: InChI=1S/C20H30N4O3/c1-4-16(2)22-10-7-20(8-11-22)18(25)23(15-17-6-5-9-21-14-17)19(26)24(20)12-13-27-3/h5-6,9,14,16H,4,7-8,10-13,15H2,1-3H3
• InChIKey: FVJDJBCXNBHWSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(butan-2-yl)-1-(2-methoxyethyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(2-methoxyethyl)-3-(pyridin-3-ylmethyl)-8-(sec-butyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-sec-butyl-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): -2.433755
• LogD (pH = 7.4): -1.0342867
• Log P: 1.0078155
• 摩尔折射率: 103.521 cm^3
• 极化性: 40.240936 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: 0.9
• LOG S: -1.65
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 5