3-benzyl-1-methyl-8-(quinolin-6-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 825209
• 分子式: C25H26N4O2
• 平均质量: 414.49954
• 单一同位素质量: 414.20557609
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc2c(nccc2)cc1)C)Cc1ccccc1
• Canonical SMILES: O=C1N(Cc2ccccc2)C(=O)C2(N1C)CCN(CC2)Cc1ccc2c(c1)cccn2
• InChI: InChI=1S/C25H26N4O2/c1-27-24(31)29(18-19-6-3-2-4-7-19)23(30)25(27)11-14-28(15-12-25)17-20-9-10-22-21(16-20)8-5-13-26-22/h2-10,13,16H,11-12,14-15,17-18H2,1H3
• InChIKey: FNLLHXYPWSACGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-benzyl-1-methyl-8-(quinolin-6-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-benzyl-1-methyl-8-(quinolin-6-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-benzyl-1-methyl-8-(6-quinolinylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.26933572
• LogD (pH = 7.4): 1.4028614
• Log P: 2.8586857
• 摩尔折射率: 119.4769 cm^3
• 极化性: 47.450626 Å^3
• 极化表面积: 56.75 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: 2.48
• LOG S: -4.21
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 4