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

• ChemBase编号: 474656
• 分子式: C29H36N4O3
• 平均质量: 488.62114
• 单一同位素质量: 488.27874103
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(C#CC(O)(C)C)cc1)CC)CCCc1cnccc1
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc(cc1)C#CC(O)(C)C)CCCc1cccnc1
• InChI: InChI=1S/C29H36N4O3/c1-4-33-27(35)32(18-6-8-24-7-5-17-30-21-24)26(34)29(33)15-19-31(20-16-29)22-25-11-9-23(10-12-25)13-14-28(2,3)36/h5,7,9-12,17,21,36H,4,6,8,15-16,18-20,22H2,1-3H3
• InChIKey: YDEFDJPBXZLGLM-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-[3-(pyridin-3-yl)propyl]-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-[3-(pyridin-3-yl)propyl]-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-[3-(3-pyridinyl)propyl]-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): -0.03874119
• LogD (pH = 7.4): 1.7923079
• Log P: 2.9770424
• 摩尔折射率: 139.0081 cm^3
• 极化性: 54.164993 Å^3
• 极化表面积: 76.98 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.85
• LOG S: -6.58
• 极化表面积: 76.98 Å^2
• 可自由旋转的化学键: 8