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

• ChemBase编号: 586231
• 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)Cc1ccncc1)CCOC)CC(C)C
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccncc1)CC(C)C
• InChI: InChI=1S/C20H30N4O3/c1-16(2)14-23-18(25)20(24(19(23)26)12-13-27-3)6-10-22(11-7-20)15-17-4-8-21-9-5-17/h4-5,8-9,16H,6-7,10-15H2,1-3H3
• InChIKey: AAANKLWGUBXIIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-3-(2-methylpropyl)-8-(pyridin-4-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(2-methoxyethyl)-3-(2-methylpropyl)-8-(pyridin-4-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-isobutyl-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): -1.7520082
• LogD (pH = 7.4): 0.022967411
• Log P: 0.9562133
• 摩尔折射率: 103.5738 cm^3
• 极化性: 40.24082 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: 1.06
• LOG S: -1.43
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 5