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

• ChemBase编号: 855217
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc2c(nccc2)cc1)CC)C
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc2c(c1)cccn2)C
• InChI: InChI=1S/C20H24N4O2/c1-3-24-19(26)22(2)18(25)20(24)8-11-23(12-9-20)14-15-6-7-17-16(13-15)5-4-10-21-17/h4-7,10,13H,3,8-9,11-12,14H2,1-2H3
• InChIKey: NEQPAOOUEYGZSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-methyl-8-(quinolin-6-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-ethyl-3-methyl-8-(quinolin-6-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-ethyl-3-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): -1.6135948
• LogD (pH = 7.4): 0.0728131
• Log P: 1.4910207
• 摩尔折射率: 99.6129 cm^3
• 极化性: 39.683044 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.24
• LOG S: -2.81
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 2