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

• ChemBase编号: 424837
• 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)CC(C)C)CCOC)Cc1cnccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)CC(C)C)Cc1cccnc1
• InChI: InChI=1S/C20H30N4O3/c1-16(2)14-22-9-6-20(7-10-22)18(25)23(15-17-5-4-8-21-13-17)19(26)24(20)11-12-27-3/h4-5,8,13,16H,6-7,9-12,14-15H2,1-3H3
• InChIKey: YCVZRPSESFHDCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-8-(2-methylpropyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(2-methoxyethyl)-8-(2-methylpropyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-isobutyl-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): -2.5022328
• LogD (pH = 7.4): -1.151258
• Log P: 0.9562133
• 摩尔折射率: 103.5738 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: 0.82
• LOG S: -1.81
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 5