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

• ChemBase编号: 525619
• 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)CCCc1cnccc1
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc2c(c1)CCCN2C)CCCc1cccnc1
• InChI: InChI=1S/C28H37N5O2/c1-3-33-27(35)32(16-5-8-22-7-4-14-29-20-22)26(34)28(33)12-17-31(18-13-28)21-23-10-11-25-24(19-23)9-6-15-30(25)2/h4,7,10-11,14,19-20H,3,5-6,8-9,12-13,15-18,21H2,1-2H3
• InChIKey: FDWIULCDFMMKLS-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-[3-(pyridin-3-yl)propyl]-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-[3-(pyridin-3-yl)propyl]-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-[3-(3-pyridinyl)propyl]-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): -0.07292968
• LogD (pH = 7.4): 1.6926832
• Log P: 3.1658976
• 摩尔折射率: 139.8425 cm^3
• 极化性: 53.14504 Å^3
• 极化表面积: 59.99 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: 0
• Log P: 3.16
• LOG S: -5.38
• 极化表面积: 59.99 Å^2
• 可自由旋转的化学键: 6