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

• ChemBase编号: 540126
• 分子式: C24H31N5O3
• 平均质量: 437.53464
• 单一同位素质量: 437.24268988
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cnccc1)CCOC)CCCc1cnccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cccnc1)CCCc1cccnc1
• InChI: InChI=1S/C24H31N5O3/c1-32-16-15-29-23(31)28(12-4-7-20-5-2-10-25-17-20)22(30)24(29)8-13-27(14-9-24)19-21-6-3-11-26-18-21/h2-3,5-6,10-11,17-18H,4,7-9,12-16,19H2,1H3
• InChIKey: UEDAZEVNKUFCBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-3-[3-(pyridin-3-yl)propyl]-8-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(2-methoxyethyl)-3-[3-(pyridin-3-yl)propyl]-8-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-(2-methoxyethyl)-8-(3-pyridinylmethyl)-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): -1.7678242
• LogD (pH = 7.4): 0.09780994
• Log P: 0.95194066
• 摩尔折射率: 121.6413 cm^3
• 极化性: 47.08918 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: 0.58
• LOG S: -2.41
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 8