2-{8-[(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-3-yl}acetamide

• ChemBase编号: 422149
• 分子式: C28H35N5O3
• 平均质量: 489.6092
• 单一同位素质量: 489.27399001
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc2c(N(CCC2)C)cc1)CCc1ccccc1)CC(=O)N
• Canonical SMILES: NC(=O)CN1C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc2c(c1)CCCN2C)CCc1ccccc1
• InChI: InChI=1S/C28H35N5O3/c1-30-14-5-8-23-18-22(9-10-24(23)30)19-31-16-12-28(13-17-31)26(35)32(20-25(29)34)27(36)33(28)15-11-21-6-3-2-4-7-21/h2-4,6-7,9-10,18H,5,8,11-17,19-20H2,1H3,(H2,29,34)
• InChIKey: OKLAWMLYBRRTDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{8-[(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-3-yl}acetamide
• IUPAC传统名: 2-{8-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-3-yl}acetamide
• 别名: 2-[8-[(1-methyl-1,2,3,4-tetrahydro-6-quinolinyl)methyl]-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]dec-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.791291
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8931377
• LogD (pH = 7.4): 0.78135127
• Log P: 2.2532341
• 摩尔折射率: 140.5566 cm^3
• 极化性: 53.41407 Å^3
• 极化表面积: 90.19 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: 4
• 质子供体: 1
• Log P: 3.08
• LOG S: -4.18
• 极化表面积: 90.19 Å^2
• 可自由旋转的化学键: 7