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

• ChemBase编号: 318500
• 分子式: C27H35N5O3
• 平均质量: 477.5985
• 单一同位素质量: 477.27399001
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(N2CCCC2)cc1)CCOC)Cc1cnccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc(cc1)N1CCCC1)Cc1cccnc1
• InChI: InChI=1S/C27H35N5O3/c1-35-18-17-32-26(34)31(21-23-5-4-12-28-19-23)25(33)27(32)10-15-29(16-11-27)20-22-6-8-24(9-7-22)30-13-2-3-14-30/h4-9,12,19H,2-3,10-11,13-18,20-21H2,1H3
• InChIKey: WDDJEWPHWQAWRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-3-(pyridin-3-ylmethyl)-8-{[4-(pyrrolidin-1-yl)phenyl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(2-methoxyethyl)-3-(pyridin-3-ylmethyl)-8-{[4-(pyrrolidin-1-yl)phenyl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-(2-methoxyethyl)-3-(3-pyridinylmethyl)-8-[4-(1-pyrrolidinyl)benzyl]-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): -1.2361327
• LogD (pH = 7.4): 0.5326696
• Log P: 1.9502245
• 摩尔折射率: 136.4118 cm^3
• 极化性: 52.07479 Å^3
• 极化表面积: 69.22 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: 5
• 质子供体: 0
• Log P: 2.12
• LOG S: -3.6
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 7