8-{[3-(2-hydroxyethoxy)phenyl]methyl}-1-(2-methoxyethyl)-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 327557
• 分子式: C27H36N4O5
• 平均质量: 496.59854
• 单一同位素质量: 496.26857027
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc(OCCO)ccc1)CCOC)CCCc1cnccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cccc(c1)OCCO)CCCc1cccnc1
• InChI: InChI=1S/C27H36N4O5/c1-35-17-15-31-26(34)30(12-4-7-22-6-3-11-28-20-22)25(33)27(31)9-13-29(14-10-27)21-23-5-2-8-24(19-23)36-18-16-32/h2-3,5-6,8,11,19-20,32H,4,7,9-10,12-18,21H2,1H3
• InChIKey: JXKKRVPKBJIAQL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.102173
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.623335
• LogD (pH = 7.4): 0.2234638
• Log P: 1.3218398
• 摩尔折射率: 136.5537 cm^3
• 极化性: 52.97686 Å^3
• 极化表面积: 95.44 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.12
• LOG S: -3.83
• 极化表面积: 95.44 Å^2
• 可自由旋转的化学键: 11