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

• ChemBase编号: 668787
• 分子式: C20H30N4O4
• 平均质量: 390.4766
• 单一同位素质量: 390.22670546
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(CO)C)CCCOC)Cc1ncccc1
• Canonical SMILES: COCCCN1C(=O)N(C(=O)C21CCN(CC2)C(CO)C)Cc1ccccn1
• InChI: InChI=1S/C20H30N4O4/c1-16(15-25)22-11-7-20(8-12-22)18(26)23(14-17-6-3-4-9-21-17)19(27)24(20)10-5-13-28-2/h3-4,6,9,16,25H,5,7-8,10-15H2,1-2H3
• InChIKey: XNECKDCEXKIBRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1-hydroxypropan-2-yl)-1-(3-methoxypropyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(1-hydroxypropan-2-yl)-1-(3-methoxypropyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(2-hydroxy-1-methylethyl)-1-(3-methoxypropyl)-3-(2-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): -3.493447
• LogD (pH = 7.4): -1.785155
• Log P: -0.42018524
• 摩尔折射率: 104.8839 cm^3
• 极化性: 40.885197 Å^3
• 极化表面积: 86.21 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.72
• LOG S: -2.06
• 极化表面积: 86.21 Å^2
• 可自由旋转的化学键: 7