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

• ChemBase编号: 584538
• 分子式: C26H34N4O3
• 平均质量: 450.57316
• 单一同位素质量: 450.26309097
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)CCc1ccccc1)CCOC)CCCc1cnccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)CCc1ccccc1)CCCc1cccnc1
• InChI: InChI=1S/C26H34N4O3/c1-33-20-19-30-25(32)29(15-6-10-23-9-5-14-27-21-23)24(31)26(30)12-17-28(18-13-26)16-11-22-7-3-2-4-8-22/h2-5,7-9,14,21H,6,10-13,15-20H2,1H3
• InChIKey: CGBXWENMUHNGDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-8-(2-phenylethyl)-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(2-methoxyethyl)-8-(2-phenylethyl)-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-(2-methoxyethyl)-8-(2-phenylethyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.88771766
• LogD (pH = 7.4): 0.7407654
• Log P: 2.4582744
• 摩尔折射率: 128.5532 cm^3
• 极化性: 49.74787 Å^3
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.22
• LOG S: -4.1
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 9