1-ethyl-8-{[1-(propan-2-yl)-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: 473005
• 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(C(C)C)CCC2)cc1)CC)Cc1ncccc1
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc2c(c1)CCCN2C(C)C)Cc1ccccn1
• InChI: InChI=1S/C28H37N5O2/c1-4-33-27(35)32(20-24-9-5-6-14-29-24)26(34)28(33)12-16-30(17-13-28)19-22-10-11-25-23(18-22)8-7-15-31(25)21(2)3/h5-6,9-11,14,18,21H,4,7-8,12-13,15-17,19-20H2,1-3H3
• InChIKey: BVDWGGXBOZMGJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-8-{[1-(propan-2-yl)-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-isopropyl-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-isopropyl-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): 0.09381203
• LogD (pH = 7.4): 1.8185394
• Log P: 3.2875226
• 摩尔折射率: 139.1317 cm^3
• 极化性: 53.14346 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: 3.29
• LOG S: -5.13
• 极化表面积: 59.99 Å^2
• 可自由旋转的化学键: 4