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

• ChemBase编号: 454951
• 分子式: C26H33N5O2
• 平均质量: 447.57252
• 单一同位素质量: 447.26342532
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc2c(N(CCC2)C)cc1)CC)Cc1ncccc1
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc2c(c1)CCCN2C)Cc1ccccn1
• InChI: InChI=1S/C26H33N5O2/c1-3-31-25(33)30(19-22-8-4-5-13-27-22)24(32)26(31)11-15-29(16-12-26)18-20-9-10-23-21(17-20)7-6-14-28(23)2/h4-5,8-10,13,17H,3,6-7,11-12,14-16,18-19H2,1-2H3
• InChIKey: JEMDSZJOYCHMQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-8-[(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-ethyl-8-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-ethyl-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): -0.64931667
• LogD (pH = 7.4): 1.0420369
• Log P: 2.5141397
• 摩尔折射率: 129.9643 cm^3
• 极化性: 49.460213 Å^3
• 极化表面积: 59.99 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.46
• LOG S: -4.64
• 极化表面积: 59.99 Å^2
• 可自由旋转的化学键: 4