1-[2-(4-methoxyphenyl)ethyl]-3-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: 487057
• 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)CCc1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc2c(c1)CCCN2C)C
• InChI: InChI=1S/C28H36N4O3/c1-29-15-4-5-23-19-22(8-11-25(23)29)20-31-17-13-28(14-18-31)26(33)30(2)27(34)32(28)16-12-21-6-9-24(35-3)10-7-21/h6-11,19H,4-5,12-18,20H2,1-3H3
• InChIKey: HYBDVWOZFJBRRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-methoxyphenyl)ethyl]-3-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-[2-(4-methoxyphenyl)ethyl]-3-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-[2-(4-methoxyphenyl)ethyl]-3-methyl-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): 0.27815017
• LogD (pH = 7.4): 1.952639
• Log P: 3.4245222
• 摩尔折射率: 139.113 cm^3
• 极化性: 52.87794 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: 3.67
• LOG S: -4.89
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 5