1-(2-methoxyethyl)-8-[(6-methylpyridin-2-yl)methyl]-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 421626
• 分子式: C25H33N5O3
• 平均质量: 451.56122
• 单一同位素质量: 451.25833994
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1nc(ccc1)C)CCOC)CCCc1cnccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cccc(n1)C)CCCc1cccnc1
• InChI: InChI=1S/C25H33N5O3/c1-20-6-3-9-22(27-20)19-28-14-10-25(11-15-28)23(31)29(24(32)30(25)16-17-33-2)13-5-8-21-7-4-12-26-18-21/h3-4,6-7,9,12,18H,5,8,10-11,13-17,19H2,1-2H3
• InChIKey: BLARHIOEIAMAKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-8-[(6-methylpyridin-2-yl)methyl]-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(2-methoxyethyl)-8-[(6-methylpyridin-2-yl)methyl]-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-(2-methoxyethyl)-8-[(6-methyl-2-pyridinyl)methyl]-3-[3-(3-pyridinyl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.9699139
• LogD (pH = 7.4): 0.7788018
• Log P: 1.1647828
• 摩尔折射率: 125.7106 cm^3
• 极化性: 48.85351 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.08
• LOG S: -3.48
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 8