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

• ChemBase编号: 543019
• 分子式: C19H28N4O4
• 平均质量: 376.45002
• 单一同位素质量: 376.2110554
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(CO)C)CCOC)Cc1cnccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)C(CO)C)Cc1cccnc1
• InChI: InChI=1S/C19H28N4O4/c1-15(14-24)21-8-5-19(6-9-21)17(25)22(13-16-4-3-7-20-12-16)18(26)23(19)10-11-27-2/h3-4,7,12,15,24H,5-6,8-11,13-14H2,1-2H3
• InChIKey: RFXJGERWNQFHGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1-hydroxypropan-2-yl)-1-(2-methoxyethyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(1-hydroxypropan-2-yl)-1-(2-methoxyethyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(2-hydroxy-1-methylethyl)-1-(2-methoxyethyl)-3-(3-pyridinylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• Acid pKa: 15.12156
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.6895258
• LogD (pH = 7.4): -1.9273673
• Log P: -0.56161684
• 摩尔折射率: 100.5407 cm^3
• 极化性: 39.050137 Å^3
• 极化表面积: 86.21 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: 6
• 质子供体: 1
• Log P: -0.86
• LOG S: -1.56
• 极化表面积: 86.21 Å^2
• 可自由旋转的化学键: 6