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

• ChemBase编号: 487065
• 分子式: C29H39N5O2
• 平均质量: 489.65226
• 单一同位素质量: 489.31037551
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc2c(N(C(C)C)CCC2)cc1)C)CCCc1ccncc1
• Canonical SMILES: O=C1N(CCCc2ccncc2)C(=O)C2(N1C)CCN(CC2)Cc1ccc2c(c1)CCCN2C(C)C
• InChI: InChI=1S/C29H39N5O2/c1-22(2)33-16-5-7-25-20-24(8-9-26(25)33)21-32-18-12-29(13-19-32)27(35)34(28(36)31(29)3)17-4-6-23-10-14-30-15-11-23/h8-11,14-15,20,22H,4-7,12-13,16-19,21H2,1-3H3
• InChIKey: UOHMPSUTKWALRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-8-{[1-(propan-2-yl)-1,2,3,4-tetrahydroquinolin-6-yl]methyl}-3-[3-(pyridin-4-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(1-isopropyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-1-methyl-3-[3-(pyridin-4-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-[(1-isopropyl-1,2,3,4-tetrahydro-6-quinolinyl)methyl]-1-methyl-3-[3-(4-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): 0.26799908
• LogD (pH = 7.4): 2.0741866
• Log P: 3.5824726
• 摩尔折射率: 144.2613 cm^3
• 极化性: 54.986855 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: 3.47
• LOG S: -5.65
• 极化表面积: 59.99 Å^2
• 可自由旋转的化学键: 6