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

• ChemBase编号: 599405
• 分子式: C28H36N4O3
• 平均质量: 476.61044
• 单一同位素质量: 476.27874103
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc2c(N(CCC2)C)cc1)CC)Cc1cc(OC)ccc1
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc2c(c1)CCCN2C)Cc1cccc(c1)OC
• InChI: InChI=1S/C28H36N4O3/c1-4-32-27(34)31(20-21-7-5-9-24(18-21)35-3)26(33)28(32)12-15-30(16-13-28)19-22-10-11-25-23(17-22)8-6-14-29(25)2/h5,7,9-11,17-18H,4,6,8,12-16,19-20H2,1-3H3
• InChIKey: JVVCHSBXQZXCFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-[(3-methoxyphenyl)methyl]-8-[(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-ethyl-3-[(3-methoxyphenyl)methyl]-8-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-ethyl-3-(3-methoxybenzyl)-8-[(1-methyl-1,2,3,4-tetrahydro-6-quinolinyl)methyl]-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): 0.3462969
• LogD (pH = 7.4): 2.0207858
• Log P: 3.4926689
• 摩尔折射率: 139.1066 cm^3
• 极化性: 52.87583 Å^3
• 极化表面积: 56.33 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: 3.87
• LOG S: -4.89
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 4