3-[(4-methoxyphenyl)methyl]-1-methyl-8-(quinolin-7-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 424610
• 分子式: C26H28N4O3
• 平均质量: 444.52552
• 单一同位素质量: 444.21614078
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc2ncccc2cc1)C)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc2c(c1)nccc2)C
• InChI: InChI=1S/C26H28N4O3/c1-28-25(32)30(18-19-6-9-22(33-2)10-7-19)24(31)26(28)11-14-29(15-12-26)17-20-5-8-21-4-3-13-27-23(21)16-20/h3-10,13,16H,11-12,14-15,17-18H2,1-2H3
• InChIKey: BDJUYGOUPJLOJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-methoxyphenyl)methyl]-1-methyl-8-(quinolin-7-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-[(4-methoxyphenyl)methyl]-1-methyl-8-(quinolin-7-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-(4-methoxybenzyl)-1-methyl-8-(7-quinolinylmethyl)-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): -0.37931752
• LogD (pH = 7.4): 1.3013587
• Log P: 2.7010145
• 摩尔折射率: 125.9401 cm^3
• 极化性: 49.95365 Å^3
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.4
• LOG S: -3.99
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 4