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

• ChemBase编号: 611992
• 分子式: C25H31N5O2
• 平均质量: 433.54594
• 单一同位素质量: 433.24777526
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc2c(N(CCC2)C)cc1)C)Cc1cnccc1
• Canonical SMILES: O=C1N(Cc2cccnc2)C(=O)C2(N1C)CCN(CC2)Cc1ccc2c(c1)CCCN2C
• InChI: InChI=1S/C25H31N5O2/c1-27-12-4-6-21-15-19(7-8-22(21)27)17-29-13-9-25(10-14-29)23(31)30(24(32)28(25)2)18-20-5-3-11-26-16-20/h3,5,7-8,11,15-16H,4,6,9-10,12-14,17-18H2,1-2H3
• InChIKey: JGHAZQZGAHBDSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-8-[(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-methyl-8-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-methyl-8-[(1-methyl-1,2,3,4-tetrahydro-6-quinolinyl)methyl]-3-(3-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): -1.1641431
• LogD (pH = 7.4): 0.5651082
• Log P: 2.0758598
• 摩尔折射率: 125.7379 cm^3
• 极化性: 47.618134 Å^3
• 极化表面积: 59.99 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.93
• LOG S: -3.98
• 极化表面积: 59.99 Å^2
• 可自由旋转的化学键: 4