1-ethyl-8-{[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 462237
• 分子式: C27H32N4O3
• 平均质量: 460.56798
• 单一同位素质量: 460.2474409
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(C#CC(O)(C)C)cc1)CC)Cc1ncccc1
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc(cc1)C#CC(O)(C)C)Cc1ccccn1
• InChI: InChI=1S/C27H32N4O3/c1-4-31-25(33)30(20-23-7-5-6-16-28-23)24(32)27(31)14-17-29(18-15-27)19-22-10-8-21(9-11-22)12-13-26(2,3)34/h5-11,16,34H,4,14-15,17-20H2,1-3H3
• InChIKey: XPMKXBKTBBRDOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-8-{[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-ethyl-8-{[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-ethyl-8-[4-(3-hydroxy-3-methyl-1-butyn-1-yl)benzyl]-3-(2-pyridinylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• Acid pKa: 13.715977
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.61512816
• LogD (pH = 7.4): 1.1416615
• Log P: 2.3252845
• 摩尔折射率: 129.1299 cm^3
• 极化性: 50.480976 Å^3
• 极化表面积: 76.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.15
• LOG S: -5.86
• 极化表面积: 76.98 Å^2
• 可自由旋转的化学键: 6