1-(2-methoxyethyl)-3-(2-phenylethyl)-8-(quinolin-4-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 599132
• 分子式: C28H32N4O3
• 平均质量: 472.57868
• 单一同位素质量: 472.2474409
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c3c(ncc1)cccc3)CC2)CCOC)CCc1ccccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccnc2c1cccc2)CCc1ccccc1
• InChI: InChI=1S/C28H32N4O3/c1-35-20-19-32-27(34)31(16-12-22-7-3-2-4-8-22)26(33)28(32)13-17-30(18-14-28)21-23-11-15-29-25-10-6-5-9-24(23)25/h2-11,15H,12-14,16-21H2,1H3
• InChIKey: ZAHMQSNBSAQCIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-3-(2-phenylethyl)-8-(quinolin-4-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(2-methoxyethyl)-3-(2-phenylethyl)-8-(quinolin-4-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-(2-methoxyethyl)-3-(2-phenylethyl)-8-(4-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): -0.1253512
• LogD (pH = 7.4): 1.4463983
• Log P: 3.1003716
• 摩尔折射率: 135.2754 cm^3
• 极化性: 53.66163 Å^3
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.08
• LOG S: -3.69
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 7