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

• ChemBase编号: 695089
• 分子式: C28H37N5O2
• 平均质量: 475.62568
• 单一同位素质量: 475.29472545
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc2c(N(CCC2)C)cc1)CC(C)C)Cc1ncccc1
• Canonical SMILES: CC(CN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc2c(c1)CCCN2C)Cc1ccccn1)C
• InChI: InChI=1S/C28H37N5O2/c1-21(2)18-33-27(35)32(20-24-8-4-5-13-29-24)26(34)28(33)11-15-31(16-12-28)19-22-9-10-25-23(17-22)7-6-14-30(25)3/h4-5,8-10,13,17,21H,6-7,11-12,14-16,18-20H2,1-3H3
• InChIKey: FIIHPGUYTVSGIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]-1-(2-methylpropyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-1-(2-methylpropyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-isobutyl-8-[(1-methyl-1,2,3,4-tetrahydro-6-quinolinyl)methyl]-3-(2-pyridinylmethyl)-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): 0.2381787
• LogD (pH = 7.4): 1.9295323
• Log P: 3.401635
• 摩尔折射率: 138.9599 cm^3
• 极化性: 53.143738 Å^3
• 极化表面积: 59.99 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.38
• LOG S: -4.81
• 极化表面积: 59.99 Å^2
• 可自由旋转的化学键: 5