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

• ChemBase编号: 709888
• 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)Cc1cc2c(N(CCC2)C)cc1)CCOC)Cc1cnccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc2c(c1)CCCN2C)Cc1cccnc1
• InChI: InChI=1S/C27H35N5O3/c1-29-12-4-6-23-17-21(7-8-24(23)29)19-30-13-9-27(10-14-30)25(33)31(20-22-5-3-11-28-18-22)26(34)32(27)15-16-35-2/h3,5,7-8,11,17-18H,4,6,9-10,12-16,19-20H2,1-2H3
• InChIKey: ARBWGHGHIVZZSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-8-[(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(2-methoxyethyl)-8-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-(2-methoxyethyl)-8-[(1-methyl-1,2,3,4-tetrahydro-6-quinolinyl)methyl]-3-(3-pyridinylmethyl)-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): -1.1892192
• LogD (pH = 7.4): 0.556001
• Log P: 2.0288842
• 摩尔折射率: 136.7814 cm^3
• 极化性: 51.997303 Å^3
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.15
• LOG S: -3.62
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 6