1-ethyl-3-methyl-8-{[1-(propan-2-yl)-1,2,3,4-tetrahydroquinolin-6-yl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 840852
• 分子式: C23H34N4O2
• 平均质量: 398.54166
• 单一同位素质量: 398.26817635
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc2c(N(C(C)C)CCC2)cc1)CC)C
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc2c(c1)CCCN2C(C)C)C
• InChI: InChI=1S/C23H34N4O2/c1-5-27-22(29)24(4)21(28)23(27)10-13-25(14-11-23)16-18-8-9-20-19(15-18)7-6-12-26(20)17(2)3/h8-9,15,17H,5-7,10-14,16H2,1-4H3
• InChIKey: PWPYYIXVJCYGNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-methyl-8-{[1-(propan-2-yl)-1,2,3,4-tetrahydroquinolin-6-yl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-ethyl-8-[(1-isopropyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-ethyl-8-[(1-isopropyl-1,2,3,4-tetrahydro-6-quinolinyl)methyl]-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.47737637
• LogD (pH = 7.4): 1.2304862
• Log P: 2.69925
• 摩尔折射率: 117.1982 cm^3
• 极化性: 44.449547 Å^3
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.02
• LOG S: -4.01
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 2